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MAYBRIDGE-ZINC00100427

 MMsINC code: MMs02131687
Type: Neutral
Formula: C14H13ClN2O2S
SMILES:   Clc1ccc(cc1)C(Sc1ccccc1N)C[N+](=O)[O-]
InChI:   InChI=1/C14H13ClN2O2S/c15-11-7-5-10(6-8-11)14(9-17(18)19)20-13-4-2-1-3-12(13)16/h1-8,14H,9,16H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=74.8514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.789 g/mol  logS: -5.39006  SlogP: 4.1278  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.293805  Sterimol/B1: 2.96582  Sterimol/B2: 4.90645  Sterimol/B3: 5.08107
  Sterimol/B4: 7.657  Sterimol/L: 11.4683 
 
 Surface and Volume Properties
  Accessible surface: 506.964  Positive charged surface: 226.792  Negative charged surface: 280.171  Volume: 267.625
  Hydrophobic surface: 358.914  Hydrophilic surface: 148.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.