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NCID-ZINC01649191

 MMsINC code: MMs02289266
Type: Neutral
Formula: C6H13NO2S2
SMILES:   S(CC(N)C(OC)=O)CSC
InChI:   InChI=1/C6H13NO2S2/c1-9-6(8)5(7)3-11-4-10-2/h5H,3-4,7H2,1-2H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=37.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.307 g/mol  logS: -1.37933  SlogP: 0.5404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898113  Sterimol/B1: 2.54922  Sterimol/B2: 3.2919  Sterimol/B3: 3.29237
  Sterimol/B4: 5.83416  Sterimol/L: 12.8533 
 
 Surface and Volume Properties
  Accessible surface: 409.817  Positive charged surface: 282.428  Negative charged surface: 127.389  Volume: 179.375
  Hydrophobic surface: 247.901  Hydrophilic surface: 161.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.