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CHEMBRIDGE-ZINC02995935

 MMsINC code: MMs00748356
Type: Ionized
Formula: C12H19N2O2S+
SMILES:   s1cccc1C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C12H18N2O2S/c15-12(11-3-1-10-17-11)13-4-2-5-14-6-8-16-9-7-14/h1,3,10H,2,4-9H2,(H,13,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.362 g/mol  logS: -1.70443  SlogP: -0.2169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541006  Sterimol/B1: 3.21859  Sterimol/B2: 3.40718  Sterimol/B3: 3.49812
  Sterimol/B4: 5.22275  Sterimol/L: 16.193 
 
 Surface and Volume Properties
  Accessible surface: 501.51  Positive charged surface: 349.945  Negative charged surface: 151.565  Volume: 251.375
  Hydrophobic surface: 418.298  Hydrophilic surface: 83.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00748355
CHEMBRIDGE-ZINC02995935