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ENAMINE-ZINC03230850

 MMsINC code: MMs01318989
Type: Neutral
Formula: C12H8ClNO3S
SMILES:   Clc1ccccc1C(ONC(=O)c1sccc1)=O
InChI:   InChI=1/C12H8ClNO3S/c13-9-5-2-1-4-8(9)12(16)17-14-11(15)10-6-3-7-18-10/h1-7H,(H,14,15)

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Potential Energy
Epot(MMFF94)=86.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.719 g/mol  logS: -4.35996  SlogP: 2.9033  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.5407e-07  Sterimol/B1: 2.18048  Sterimol/B2: 2.18952  Sterimol/B3: 2.53356
  Sterimol/B4: 6.43211  Sterimol/L: 15.8678 
 
 Surface and Volume Properties
  Accessible surface: 474.561  Positive charged surface: 185.851  Negative charged surface: 288.711  Volume: 233.25
  Hydrophobic surface: 394.174  Hydrophilic surface: 80.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.