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PUBCHEM-ZINC05867458

 MMsINC code: MMs03424062
Type: Neutral
Formula: C15H10ClN3OS
SMILES:   Clc1ccccc1C(=O)Nc1nc(ccn1)-c1sccc1
InChI:   InChI=1/C15H10ClN3OS/c16-11-5-2-1-4-10(11)14(20)19-15-17-8-7-12(18-15)13-6-3-9-21-13/h1-9H,(H,17,18,19,20)

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Potential Energy
Epot(MMFF94)=46.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.784 g/mol  logS: -5.61149  SlogP: 4.1108  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.122e-07  Sterimol/B1: 2.17945  Sterimol/B2: 2.19055  Sterimol/B3: 2.56441
  Sterimol/B4: 7.2866  Sterimol/L: 16.9502 
 
 Surface and Volume Properties
  Accessible surface: 523.918  Positive charged surface: 249.422  Negative charged surface: 274.496  Volume: 274.375
  Hydrophobic surface: 461.168  Hydrophilic surface: 62.75
 
 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.