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CHEMDIV-ZINC04922210

 MMsINC code: MMs00967997
Type: Neutral
Formula: C21H21N3OS
SMILES:   S(CC(=O)NCc1ncccc1)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C21H21N3OS/c25-20(23-13-15-7-5-6-12-22-15)14-26-21-16-8-1-3-10-18(16)24-19-11-4-2-9-17(19)21/h1,3,5-8,10,12H,2,4,9,11,13-14H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -4.91888  SlogP: 4.18344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681664  Sterimol/B1: 2.43371  Sterimol/B2: 4.00148  Sterimol/B3: 4.0216
  Sterimol/B4: 9.69417  Sterimol/L: 16.8694 
 
 Surface and Volume Properties
  Accessible surface: 640.517  Positive charged surface: 416.784  Negative charged surface: 219.613  Volume: 350.25
  Hydrophobic surface: 536.518  Hydrophilic surface: 103.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.