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NCID-ZINC05824103

 MMsINC code: MMs02503202
Type: Neutral
Formula: C26H28N4O3S
SMILES:   S(=O)(=O)(N(\N=C\1/CC2C=CCN(C2)C(=O)Cc2c/1[nH]c1c2cccc1)CC)c
1ccc(cc1)C
InChI:   InChI=1/C26H28N4O3S/c1-3-30(34(32,33)20-12-10-18(2)11-13-20)28-24-15-19-7-6-14-29(17-19)25(31)16-22-21-8-4-5-9-23(21)27-26(22)24/h4-13,19,27H,3,14-17H2,1-2H3/b28-24+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=276.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.601 g/mol  logS: -5.21027  SlogP: 3.85199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246568  Sterimol/B1: 3.51756  Sterimol/B2: 3.83172  Sterimol/B3: 6.64214
  Sterimol/B4: 7.04552  Sterimol/L: 17.3951 
 
 Surface and Volume Properties
  Accessible surface: 695.88  Positive charged surface: 408.608  Negative charged surface: 282.931  Volume: 439.625
  Hydrophobic surface: 525.829  Hydrophilic surface: 170.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.