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PUBCHEM-ZINC06380323

 MMsINC code: MMs03694176
Type: Neutral
Formula: C9H12NOS2+
SMILES:   [S+]1(O)N(Sc2c1cccc2)CCC
InChI:   InChI=1/C9H12NOS2/c1-2-7-10-12-8-5-3-4-6-9(8)13(10)11/h3-6,11H,2,7H2,1H3/q+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=38.2387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.333 g/mol  logS: -3.58772  SlogP: 2.2188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375179  Sterimol/B1: 2.56169  Sterimol/B2: 3.1477  Sterimol/B3: 3.8085
  Sterimol/B4: 4.29423  Sterimol/L: 13.4002 
 
 Surface and Volume Properties
  Accessible surface: 405.449  Positive charged surface: 256.904  Negative charged surface: 148.545  Volume: 195.625
  Hydrophobic surface: 314.637  Hydrophilic surface: 90.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.