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PUBCHEM-ZINC00000045

 MMsINC code: MMs02625044
Type: Neutral
Formula: C10H14S3
SMILES:   S(CC(S)CS)c1ccc(cc1)C
InChI:   InChI=1/C10H14S3/c1-8-2-4-10(5-3-8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=46.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.42 g/mol  logS: -4.85712  SlogP: 3.31532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0372259  Sterimol/B1: 2.77146  Sterimol/B2: 2.84971  Sterimol/B3: 3.34934
  Sterimol/B4: 5.06781  Sterimol/L: 15.0901 
 
 Surface and Volume Properties
  Accessible surface: 453.147  Positive charged surface: 242.618  Negative charged surface: 210.529  Volume: 219.875
  Hydrophobic surface: 335.424  Hydrophilic surface: 117.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.