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PUBCHEM-ZINC00334477

 MMsINC code: MMs02657389
Type: Neutral
Formula: C7H9NS2
SMILES:   s1cc(cc1)C(=S)N(C)C
InChI:   InChI=1/C7H9NS2/c1-8(2)7(9)6-3-4-10-5-6/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.288 g/mol  logS: -2.55067  SlogP: 1.9852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802799  Sterimol/B1: 2.8785  Sterimol/B2: 2.90077  Sterimol/B3: 4.17114
  Sterimol/B4: 4.23929  Sterimol/L: 10.6992 
 
 Surface and Volume Properties
  Accessible surface: 343.769  Positive charged surface: 183.209  Negative charged surface: 160.56  Volume: 158.375
  Hydrophobic surface: 281.694  Hydrophilic surface: 62.075
 
 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.