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CHEMDIV-ZINC00211174

MMsINC code: MMs00840388

Type: Neutral
Formula: C20H17N3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NCc2cccnc2)cc1)C
InChI:   InChI=1/C20H17N3S/c1-14-4-9-18-19(11-14)24-20(23-18)16-5-7-17(8-6-16)22-13-15-3-2-10-21-12-15/h2-12,22H,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.1733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -5.53579  SlogP: 5.54522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173057  Sterimol/B1: 3.03708  Sterimol/B2: 3.45348  Sterimol/B3: 3.78448
  Sterimol/B4: 4.85259  Sterimol/L: 21.368 
 
 Surface and Volume Properties
  Accessible surface: 611.476  Positive charged surface: 372.333  Negative charged surface: 239.143  Volume: 325.125
  Hydrophobic surface: 551.443  Hydrophilic surface: 60.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.