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ENAMINE-ZINC03532881

 MMsINC code: MMs01494646
Type: Neutral
Formula: C19H19Cl2N3O5S
SMILES:   Clc1cc(Cl)cnc1NC(=O)C(OC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1)C
InChI:   InChI=1/C19H19Cl2N3O5S/c1-12(18(25)23-17-16(21)10-14(20)11-22-17)29-19(26)13-5-4-6-15(9-13)30(27,28)24-7-2-3-8-24/h4-6,9-12H,2-3,7-8H2,1H3,(H,22,23,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6905 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: 0.0344909  Sterimol/B1: 2.57009  Sterimol/B2: 2.65229  Sterimol/B3: 5.62198
  Sterimol/B4: 7.08759  Sterimol/L: 21.2068 
 
 Surface and Volume Properties
  Accessible surface: 723.55  Positive charged surface: 375.978  Negative charged surface: 347.572  Volume: 391.625
  Hydrophobic surface: 565.344  Hydrophilic surface: 158.206
 
 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.