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ASINEX-ZINC01188153

 MMsINC code: MMs00230427
Type: Neutral
Formula: C15H9NO5S
SMILES:   S1\C(=C\c2cc(OC(=O)c3occc3)ccc2)\C(=O)NC1=O
InChI:   InChI=1/C15H9NO5S/c17-13-12(22-15(19)16-13)8-9-3-1-4-10(7-9)21-14(18)11-5-2-6-20-11/h1-8H,(H,16,17,19)/b12-8+

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Potential Energy
Epot(MMFF94)=61.4197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.305 g/mol  logS: -4.95629  SlogP: 2.8227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615738  Sterimol/B1: 2.3744  Sterimol/B2: 2.93864  Sterimol/B3: 4.16396
  Sterimol/B4: 6.52358  Sterimol/L: 17.1973 
 
 Surface and Volume Properties
  Accessible surface: 523.744  Positive charged surface: 234.483  Negative charged surface: 289.261  Volume: 263.875
  Hydrophobic surface: 312.093  Hydrophilic surface: 211.651
 
 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.