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OAKWOOD-ZINC04299053

 MMsINC code: MMs02552608
Type: Ionized
Formula: C11H16ClN2O2S+
SMILES:   Clc1ccc(S(=O)(=O)N2CCC([NH3+])CC2)cc1
InChI:   InChI=1/C11H15ClN2O2S/c12-9-1-3-11(4-2-9)17(15,16)14-7-5-10(13)6-8-14/h1-4,10H,5-8,13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.78 g/mol  logS: -2.25208  SlogP: 0.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368739  Sterimol/B1: 2.43281  Sterimol/B2: 4.48855  Sterimol/B3: 4.86462
  Sterimol/B4: 5.13133  Sterimol/L: 11.2625 
 
 Surface and Volume Properties
  Accessible surface: 442.964  Positive charged surface: 259.596  Negative charged surface: 183.368  Volume: 242.75
  Hydrophobic surface: 313.697  Hydrophilic surface: 129.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02552607
OAKWOOD-ZINC04299053