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NCID-ZINC01583061

 MMsINC code: MMs02239986
Type: Neutral
Formula: C12H15NO2S2
SMILES:   S1Cc2cnc(CSCCCC1)c(O)c2C=O
InChI:   InChI=1/C12H15NO2S2/c14-6-10-9-5-13-11(12(10)15)8-17-4-2-1-3-16-7-9/h5-6,15H,1-4,7-8H2

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Potential Energy
Epot(MMFF94)=113.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.389 g/mol  logS: -2.40708  SlogP: 3.3927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.40233  Sterimol/B1: 2.31883  Sterimol/B2: 4.35635  Sterimol/B3: 4.75132
  Sterimol/B4: 5.4653  Sterimol/L: 10.5211 
 
 Surface and Volume Properties
  Accessible surface: 409.327  Positive charged surface: 269.451  Negative charged surface: 139.876  Volume: 238.5
  Hydrophobic surface: 221.889  Hydrophilic surface: 187.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.