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CHEMDIV-ZINC04165543

 MMsINC code: MMs00930250
Type: Ionized
Formula: C16H17ClN3O4S-
SMILES:   Clc1cc(N2CCCC2)c(cc1S(=O)(=O)n1nc(cc1C)C)C(=O)[O-]
InChI:   InChI=1/C16H18ClN3O4S/c1-10-7-11(2)20(18-10)25(23,24)15-8-12(16(21)22)14(9-13(15)17)19-5-3-4-6-19/h7-9H,3-6H2,1-2H3,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.848 g/mol  logS: -3.83259  SlogP: 1.35404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108389  Sterimol/B1: 2.45138  Sterimol/B2: 3.66341  Sterimol/B3: 5.16573
  Sterimol/B4: 7.02276  Sterimol/L: 15.8447 
 
 Surface and Volume Properties
  Accessible surface: 573.422  Positive charged surface: 298.453  Negative charged surface: 274.969  Volume: 325.25
  Hydrophobic surface: 418.127  Hydrophilic surface: 155.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs00930249
CHEMDIV-ZINC04165543