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ENAMINE-ZINC03512412

 MMsINC code: MMs01483849
Type: Neutral
Formula: C14H11ClO4S
SMILES:   Clc1sc(cc1)C(=O)COC(=O)c1ccc(cc1O)C
InChI:   InChI=1/C14H11ClO4S/c1-8-2-3-9(10(16)6-8)14(18)19-7-11(17)12-4-5-13(15)20-12/h2-6,16H,7H2,1H3

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Potential Energy
Epot(MMFF94)=65.4549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.757 g/mol  logS: -4.83005  SlogP: 3.45522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0062885  Sterimol/B1: 2.31219  Sterimol/B2: 2.50714  Sterimol/B3: 2.97401
  Sterimol/B4: 5.39941  Sterimol/L: 18.1116 
 
 Surface and Volume Properties
  Accessible surface: 531.035  Positive charged surface: 242.257  Negative charged surface: 288.778  Volume: 263.375
  Hydrophobic surface: 418.286  Hydrophilic surface: 112.749
 
 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.