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IBS-ZINC00162642

 MMsINC code: MMs01731018
Type: Neutral
Formula: C9H11NS2
SMILES:   S1CCCSC1c1cccnc1
InChI:   InChI=1/C9H11NS2/c1-3-8(7-10-4-1)9-11-5-2-6-12-9/h1,3-4,7,9H,2,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.326 g/mol  logS: -2.3154  SlogP: 3.0458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102756  Sterimol/B1: 2.90263  Sterimol/B2: 3.65989  Sterimol/B3: 3.66713
  Sterimol/B4: 4.21009  Sterimol/L: 12.2715 
 
 Surface and Volume Properties
  Accessible surface: 378.751  Positive charged surface: 253.886  Negative charged surface: 124.865  Volume: 186.625
  Hydrophobic surface: 299.018  Hydrophilic surface: 79.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.