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CHEMDIV-ZINC06780641

 MMsINC code: MMs01021310
Type: Neutral
Formula: C21H16ClN3OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCc2cccnc2)cccc3)cc1
InChI:   InChI=1/C21H16ClN3OS/c22-15-7-9-16(10-8-15)27-20-17-5-1-2-6-18(17)25-19(20)21(26)24-13-14-4-3-11-23-12-14/h1-12,25H,13H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.898 g/mol  logS: -6.06314  SlogP: 5.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983202  Sterimol/B1: 3.12893  Sterimol/B2: 4.17421  Sterimol/B3: 4.63362
  Sterimol/B4: 10.0067  Sterimol/L: 15.4397 
 
 Surface and Volume Properties
  Accessible surface: 651.027  Positive charged surface: 341.936  Negative charged surface: 306.044  Volume: 357.5
  Hydrophobic surface: 577.969  Hydrophilic surface: 73.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.