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CHEMBRIDGE-ZINC04977470

 MMsINC code: MMs00816550
Type: Tautomer
Formula: C9H13NS2
SMILES:   S1CCN(CC1)Cc1ccsc1
InChI:   InChI=1/C9H13NS2/c1-4-12-8-9(1)7-10-2-5-11-6-3-10/h1,4,8H,2-3,5-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.342 g/mol  logS: -2.0508  SlogP: 2.5633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203281  Sterimol/B1: 2.58439  Sterimol/B2: 2.72434  Sterimol/B3: 4.07712
  Sterimol/B4: 5.1895  Sterimol/L: 11.4561 
 
 Surface and Volume Properties
  Accessible surface: 390.425  Positive charged surface: 238.172  Negative charged surface: 152.253  Volume: 190
  Hydrophobic surface: 339.531  Hydrophilic surface: 50.894
 
 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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Parent related molecule:


MMs00816549
CHEMBRIDGE-ZINC04977470