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IBS-ZINC02105908

 MMsINC code: MMs01786270
Type: Neutral
Formula: C23H23N3O3S
SMILES:   S=C1N2C(Cc3c([nH]c4c3cccc4)C2c2cc(OC)c(OC)cc2)C(=O)N1CC
InChI:   InChI=1/C23H23N3O3S/c1-4-25-22(27)17-12-15-14-7-5-6-8-16(14)24-20(15)21(26(17)23(25)30)13-9-10-18(28-2)19(11-13)29-3/h5-11,17,21,24H,4,12H2,1-3H3/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.99086  SlogP: 3.74367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243519  Sterimol/B1: 2.20183  Sterimol/B2: 4.39738  Sterimol/B3: 5.12665
  Sterimol/B4: 10.5324  Sterimol/L: 14.4987 
 
 Surface and Volume Properties
  Accessible surface: 658.446  Positive charged surface: 459.076  Negative charged surface: 194.302  Volume: 391.375
  Hydrophobic surface: 533.2  Hydrophilic surface: 125.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.