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PUBCHEM-ZINC06207388

 MMsINC code: MMs03615158
Type: Neutral
Formula: C16H14ClN3S
SMILES:   Clc1ccccc1CSc1[nH]nc(n1)-c1cc(ccc1)C
InChI:   InChI=1/C16H14ClN3S/c1-11-5-4-7-12(9-11)15-18-16(20-19-15)21-10-13-6-2-3-8-14(13)17/h2-9H,10H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=56.1677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.828 g/mol  logS: -7.26829  SlogP: 4.99222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407076  Sterimol/B1: 3.64701  Sterimol/B2: 4.71889  Sterimol/B3: 4.87696
  Sterimol/B4: 4.92068  Sterimol/L: 18.0036 
 
 Surface and Volume Properties
  Accessible surface: 563.906  Positive charged surface: 287.046  Negative charged surface: 276.86  Volume: 292.875
  Hydrophobic surface: 451.314  Hydrophilic surface: 112.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.