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KEYORGANICS-ZINC01406212

 MMsINC code: MMs02109359
Type: Neutral
Formula: C17H17ClN2O2S
SMILES:   Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])CN2CCCC2)cc1
InChI:   InChI=1/C17H17ClN2O2S/c18-14-4-6-15(7-5-14)23-17-8-3-13(11-16(17)20(21)22)12-19-9-1-2-10-19/h3-8,11H,1-2,9-10,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.854 g/mol  logS: -6.17849  SlogP: 5.2616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837614  Sterimol/B1: 2.80416  Sterimol/B2: 4.66836  Sterimol/B3: 5.62581
  Sterimol/B4: 6.19174  Sterimol/L: 15.8886 
 
 Surface and Volume Properties
  Accessible surface: 579.785  Positive charged surface: 302.473  Negative charged surface: 277.312  Volume: 312.875
  Hydrophobic surface: 474.045  Hydrophilic surface: 105.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02109360
KEYORGANICS-ZINC01406212