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ENAMINE-ZINC03249564

 MMsINC code: MMs01329842
Type: Neutral
Formula: C15H13ClN2O5S
SMILES:   ClCC(=O)NCCN1C(=O)/C(/SC1=O)=C\c1cc2OCOc2cc1
InChI:   InChI=1/C15H13ClN2O5S/c16-7-13(19)17-3-4-18-14(20)12(24-15(18)21)6-9-1-2-10-11(5-9)23-8-22-10/h1-2,5-6H,3-4,7-8H2,(H,17,19)/b12-6+

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Potential Energy
Epot(MMFF94)=60.2782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.797 g/mol  logS: -3.87762  SlogP: 1.8066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0645207  Sterimol/B1: 2.8153  Sterimol/B2: 4.65416  Sterimol/B3: 5.6109
  Sterimol/B4: 5.70095  Sterimol/L: 17.0268 
 
 Surface and Volume Properties
  Accessible surface: 588.084  Positive charged surface: 320.983  Negative charged surface: 267.101  Volume: 300.875
  Hydrophobic surface: 303.858  Hydrophilic surface: 284.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.