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ENAMINE-ZINC03361125

 MMsINC code: MMs01395963
Type: Neutral
Formula: C21H17Cl2N3O4S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC=C)c2ccc(Cl)cc2)cc1C(=O)Nc1sccc1C(=O)N
InChI:   InChI=1/C21H17Cl2N3O4S2/c1-2-10-26(14-5-3-13(22)4-6-14)32(29,30)15-7-8-18(23)17(12-15)20(28)25-21-16(19(24)27)9-11-31-21/h2-9,11-12H,1,10H2,(H2,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.422 g/mol  logS: -7.27423  SlogP: 4.7874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592598  Sterimol/B1: 2.34582  Sterimol/B2: 3.54861  Sterimol/B3: 5.68391
  Sterimol/B4: 8.20231  Sterimol/L: 19.267 
 
 Surface and Volume Properties
  Accessible surface: 675.453  Positive charged surface: 279.335  Negative charged surface: 396.118  Volume: 414.5
  Hydrophobic surface: 486.5  Hydrophilic surface: 188.953
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.