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ENAMINE-ZINC03533428

 MMsINC code: MMs01494962
Type: Neutral
Formula: C19H19Cl2N3O5S
SMILES:   Clc1cc(Cl)cnc1NC(=O)C(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C
InChI:   InChI=1/C19H19Cl2N3O5S/c1-12(18(25)23-17-16(21)10-14(20)11-22-17)29-19(26)13-4-6-15(7-5-13)30(27,28)24-8-2-3-9-24/h4-7,10-12H,2-3,8-9H2,1H3,(H,22,23,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.349 g/mol  logS: -5.07789  SlogP: 3.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502134  Sterimol/B1: 2.2836  Sterimol/B2: 2.84476  Sterimol/B3: 6.04993
  Sterimol/B4: 7.38326  Sterimol/L: 20.7904 
 
 Surface and Volume Properties
  Accessible surface: 720.747  Positive charged surface: 375.088  Negative charged surface: 345.659  Volume: 391.625
  Hydrophobic surface: 562.835  Hydrophilic surface: 157.912
 
 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.