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IFLAB-ZINC04072382

 MMsINC code: MMs02012828
Type: Neutral
Formula: C14H13Cl2NO4S
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NC=1CCSC=1C(OC)=O
InChI:   InChI=1/C14H13Cl2NO4S/c1-20-14(19)13-10(4-5-22-13)17-12(18)7-21-11-3-2-8(15)6-9(11)16/h2-3,6H,4-5,7H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=89.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.233 g/mol  logS: -5.14414  SlogP: 3.0099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121563  Sterimol/B1: 1.969  Sterimol/B2: 2.55095  Sterimol/B3: 2.85754
  Sterimol/B4: 8.36824  Sterimol/L: 17.5332 
 
 Surface and Volume Properties
  Accessible surface: 582.922  Positive charged surface: 305.849  Negative charged surface: 277.073  Volume: 296.125
  Hydrophobic surface: 468.062  Hydrophilic surface: 114.86
 
 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.