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ENAMINE-ZINC06852859

 MMsINC code: MMs01707054
Type: Tautomer
Formula: C15H20ClN3O3S
SMILES:   Clc1cc(S(=O)(=O)N2CCN(CC2)CC(=O)NCC=C)ccc1
InChI:   InChI=1/C15H20ClN3O3S/c1-2-6-17-15(20)12-18-7-9-19(10-8-18)23(21,22)14-5-3-4-13(16)11-14/h2-5,11H,1,6-10,12H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.862 g/mol  logS: -2.74826  SlogP: 0.9485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102444  Sterimol/B1: 4.11971  Sterimol/B2: 4.42005  Sterimol/B3: 4.66027
  Sterimol/B4: 5.33467  Sterimol/L: 17.2604 
 
 Surface and Volume Properties
  Accessible surface: 599.667  Positive charged surface: 346.911  Negative charged surface: 252.756  Volume: 318.25
  Hydrophobic surface: 436.606  Hydrophilic surface: 163.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs01707053
ENAMINE-ZINC06852859