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ENAMINE-ZINC02639829

 MMsINC code: MMs01268365
Type: Neutral
Formula: C20H18ClN3O6S
SMILES:   Clc1ccc(nc1)NC(=O)C(OC(=O)c1ccc(S(=O)(=O)NCc2occc2)cc1)C
InChI:   InChI=1/C20H18ClN3O6S/c1-13(19(25)24-18-9-6-15(21)11-22-18)30-20(26)14-4-7-17(8-5-14)31(27,28)23-12-16-3-2-10-29-16/h2-11,13,23H,12H2,1H3,(H,22,24,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.898 g/mol  logS: -5.23511  SlogP: 3.2569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400661  Sterimol/B1: 2.40494  Sterimol/B2: 4.01912  Sterimol/B3: 4.03201
  Sterimol/B4: 9.41537  Sterimol/L: 20.7054 
 
 Surface and Volume Properties
  Accessible surface: 735.871  Positive charged surface: 356.323  Negative charged surface: 379.548  Volume: 389.5
  Hydrophobic surface: 530.628  Hydrophilic surface: 205.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.