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KEYORGANICS-ZINC01392718

 MMsINC code: MMs02100857
Type: Neutral
Formula: C15H11ClN2S2
SMILES:   Clc1ccccc1Sc1nc(SC)nc2c1cccc2
InChI:   InChI=1/C15H11ClN2S2/c1-19-15-17-12-8-4-2-6-10(12)14(18-15)20-13-9-5-3-7-11(13)16/h2-9H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.852 g/mol  logS: -7.64837  SlogP: 5.1563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138908  Sterimol/B1: 2.4765  Sterimol/B2: 4.00041  Sterimol/B3: 4.54719
  Sterimol/B4: 8.47409  Sterimol/L: 13.1587 
 
 Surface and Volume Properties
  Accessible surface: 518.889  Positive charged surface: 222.056  Negative charged surface: 293.862  Volume: 279.125
  Hydrophobic surface: 414.189  Hydrophilic surface: 104.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.