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PUBCHEM-ZINC06495172

 MMsINC code: MMs03767785
Type: Ionized
Formula: C14H19ClN3O2S+
SMILES:   Clc1cc2C[NH+](CC3CC3)C(CN3S(=O)(=O)Nc(c1)c23)C
InChI:   InChI=1/C14H18ClN3O2S/c1-9-6-18-14-11(8-17(9)7-10-2-3-10)4-12(15)5-13(14)16-21(18,19)20/h4-5,9-10,16H,2-3,6-8H2,1H3/p+1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.844 g/mol  logS: -2.8602  SlogP: 1.2801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110473  Sterimol/B1: 2.41269  Sterimol/B2: 2.6028  Sterimol/B3: 4.26903
  Sterimol/B4: 9.63601  Sterimol/L: 13.1891 
 
 Surface and Volume Properties
  Accessible surface: 514.689  Positive charged surface: 283.206  Negative charged surface: 231.483  Volume: 287
  Hydrophobic surface: 345.19  Hydrophilic surface: 169.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03767784
PUBCHEM-ZINC06495172