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PUBCHEM-ZINC06524049

 MMsINC code: MMs03782123
Type: Neutral
Formula: C11H13ClN2O4S
SMILES:   Cl\C=C\C1=CN(C2SC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C11H13ClN2O4S/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=46.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.754 g/mol  logS: -2.17264  SlogP: 0.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912289  Sterimol/B1: 2.77175  Sterimol/B2: 3.41564  Sterimol/B3: 4.20354
  Sterimol/B4: 4.77866  Sterimol/L: 15.6619 
 
 Surface and Volume Properties
  Accessible surface: 484.819  Positive charged surface: 265.267  Negative charged surface: 219.551  Volume: 246.625
  Hydrophobic surface: 279.969  Hydrophilic surface: 204.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.