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ANALYTICONDISCOVERY-ZINC08253790

 MMsINC code: MMs00038523
Type: Neutral
Formula: C26H28N4O3S
SMILES:   S=C1N(C2C3CC(O)C(OC3=O)C2N1Cc1c2c(n(c1)C)cccc2)c1ccc(N(C)C)c
c1
InChI:   InChI=1/C26H28N4O3S/c1-27(2)16-8-10-17(11-9-16)30-22-19-12-21(31)24(33-25(19)32)23(22)29(26(30)34)14-15-13-28(3)20-7-5-4-6-18(15)20/h4-11,13,19,21-24,31H,12,14H2,1-3H3/t19-,21-,22-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.601 g/mol  logS: -5.39635  SlogP: 3.5204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127334  Sterimol/B1: 1.99825  Sterimol/B2: 3.85865  Sterimol/B3: 4.80346
  Sterimol/B4: 10.9241  Sterimol/L: 17.4437 
 
 Surface and Volume Properties
  Accessible surface: 714.532  Positive charged surface: 489.404  Negative charged surface: 220.472  Volume: 447.375
  Hydrophobic surface: 565.906  Hydrophilic surface: 148.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.