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NCID-ZINC05202194

 MMsINC code: MMs02447876
Type: Neutral
Formula: C13H17NO4S2
SMILES:   S(CC(NC(=O)\C=C/c1occc1)C(OC)=O)CSC
InChI:   InChI=1/C13H17NO4S2/c1-17-13(16)11(8-20-9-19-2)14-12(15)6-5-10-4-3-7-18-10/h3-7,11H,8-9H2,1-2H3,(H,14,15)/b6-5-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=63.3416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.414 g/mol  logS: -3.88583  SlogP: 2.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132244  Sterimol/B1: 2.29614  Sterimol/B2: 3.39191  Sterimol/B3: 4.80717
  Sterimol/B4: 9.72363  Sterimol/L: 14.9671 
 
 Surface and Volume Properties
  Accessible surface: 575.221  Positive charged surface: 349.628  Negative charged surface: 225.593  Volume: 288.375
  Hydrophobic surface: 445.903  Hydrophilic surface: 129.318
 
 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.