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KEYORGANICS-ZINC01405590

 MMsINC code: MMs02109096
Type: Neutral
Formula: C13H10ClNO3S
SMILES:   Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])CO)cc1
InChI:   InChI=1/C13H10ClNO3S/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-16)7-12(13)15(17)18/h1-7,16H,8H2

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Potential Energy
Epot(MMFF94)=77.3592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.746 g/mol  logS: -5.52568  SlogP: 4.1581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924927  Sterimol/B1: 2.53709  Sterimol/B2: 4.58322  Sterimol/B3: 4.85379
  Sterimol/B4: 5.06243  Sterimol/L: 14.2316 
 
 Surface and Volume Properties
  Accessible surface: 490.228  Positive charged surface: 207.827  Negative charged surface: 282.401  Volume: 248
  Hydrophobic surface: 330.146  Hydrophilic surface: 160.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.