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MAYBRIDGE-ZINC02163269

 MMsINC code: MMs02159443
Type: Ionized
Formula: C17H23ClN3O2S+
SMILES:   Clc1ccc(NC(=O)NCCSCc2oc(cc2)C[NH+](C)C)cc1
InChI:   InChI=1/C17H22ClN3O2S/c1-21(2)11-15-7-8-16(23-15)12-24-10-9-19-17(22)20-14-5-3-13(18)4-6-14/h3-8H,9-12H2,1-2H3,(H2,19,20,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.909 g/mol  logS: -4.67381  SlogP: 3.1652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232837  Sterimol/B1: 2.05295  Sterimol/B2: 3.28188  Sterimol/B3: 3.74784
  Sterimol/B4: 6.01068  Sterimol/L: 24.1512 
 
 Surface and Volume Properties
  Accessible surface: 691.347  Positive charged surface: 450.265  Negative charged surface: 241.083  Volume: 353.25
  Hydrophobic surface: 524.642  Hydrophilic surface: 166.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02159442
MAYBRIDGE-ZINC02163269