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PUBCHEM-ZINC03643863

 MMsINC code: MMs03032335
Type: Neutral
Formula: C10H16NOPS2
SMILES:   S(C)c1ccc(OP(=S)(N)CC)cc1C
InChI:   InChI=1/C10H16NOPS2/c1-4-13(11,14)12-9-5-6-10(15-3)8(2)7-9/h5-7H,4H2,1-3H3,(H2,11,14)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=37.9094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.35 g/mol  logS: -3.90718  SlogP: 3.38382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12372  Sterimol/B1: 2.23595  Sterimol/B2: 4.02057  Sterimol/B3: 4.83731
  Sterimol/B4: 5.20542  Sterimol/L: 13.3733 
 
 Surface and Volume Properties
  Accessible surface: 463.596  Positive charged surface: 262.95  Negative charged surface: 200.646  Volume: 241.125
  Hydrophobic surface: 292.24  Hydrophilic surface: 171.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.