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ENAMINE-ZINC02635530

 MMsINC code: MMs01265319
Type: Neutral
Formula: C19H20ClN3O5S
SMILES:   Clc1ccc(nc1)NC(=O)C(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C
InChI:   InChI=1/C19H20ClN3O5S/c1-13(18(24)22-17-9-6-15(20)12-21-17)28-19(25)14-4-7-16(8-5-14)29(26,27)23-10-2-3-11-23/h4-9,12-13H,2-3,10-11H2,1H3,(H,21,22,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.904 g/mol  logS: -4.3436  SlogP: 2.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502283  Sterimol/B1: 2.22071  Sterimol/B2: 2.89  Sterimol/B3: 6.02435
  Sterimol/B4: 7.41881  Sterimol/L: 20.8342 
 
 Surface and Volume Properties
  Accessible surface: 699.707  Positive charged surface: 396.781  Negative charged surface: 302.926  Volume: 377.125
  Hydrophobic surface: 534.688  Hydrophilic surface: 165.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.