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ENAMINE-ZINC02635529

 MMsINC code: MMs01265318
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5967 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: 0.043703  Sterimol/B1: 2.35713  Sterimol/B2: 3.89258  Sterimol/B3: 4.43765
  Sterimol/B4: 8.94261  Sterimol/L: 19.5319 
 
 Surface and Volume Properties
  Accessible surface: 710.511  Positive charged surface: 401.723  Negative charged surface: 308.788  Volume: 377.5
  Hydrophobic surface: 544.236  Hydrophilic surface: 166.275
 
 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.