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ENAMINE-ZINC02620960

 MMsINC code: MMs01255309
Type: Neutral
Formula: C20H16ClN3O4S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)Nc1sccc1C(=O)N
InChI:   InChI=1/C20H16ClN3O4S2/c21-15-6-5-13(19(26)23-20-14(18(22)25)8-10-29-20)11-17(15)30(27,28)24-9-7-12-3-1-2-4-16(12)24/h1-6,8,10-11H,7,9H2,(H2,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.95 g/mol  logS: -6.22758  SlogP: 3.50407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703284  Sterimol/B1: 2.39528  Sterimol/B2: 2.48303  Sterimol/B3: 5.74328
  Sterimol/B4: 8.59532  Sterimol/L: 17.3928 
 
 Surface and Volume Properties
  Accessible surface: 644.774  Positive charged surface: 305.464  Negative charged surface: 339.31  Volume: 376.75
  Hydrophobic surface: 468.424  Hydrophilic surface: 176.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.