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PUBCHEM-ZINC00068318

 MMsINC code: MMs02631391
Type: Neutral
Formula: C16H13ClN2OS
SMILES:   Clc1c2c(sc1C(=O)NCc1ccncc1)cc(cc2)C
InChI:   InChI=1/C16H13ClN2OS/c1-10-2-3-12-13(8-10)21-15(14(12)17)16(20)19-9-11-4-6-18-7-5-11/h2-8H,9H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.812 g/mol  logS: -4.90233  SlogP: 4.45452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402335  Sterimol/B1: 2.40458  Sterimol/B2: 3.62086  Sterimol/B3: 3.62491
  Sterimol/B4: 7.23982  Sterimol/L: 16.4516 
 
 Surface and Volume Properties
  Accessible surface: 542.502  Positive charged surface: 298.808  Negative charged surface: 238.657  Volume: 285.25
  Hydrophobic surface: 486.012  Hydrophilic surface: 56.49
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.