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ENAMINE-ZINC03225979

 MMsINC code: MMs01316073
Type: Neutral
Formula: C25H25Cl3N2O4S2
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1C(=O)N(Cc1ccc(Cl)cc1)C(Cc1s
ccc1)C
InChI:   InChI=1/C25H25Cl3N2O4S2/c1-17(13-20-3-2-12-35-20)30(16-18-4-6-19(26)7-5-18)25(31)21-14-24(23(28)15-22(21)27)36(32,33)29-8-10-34-11-9-29/h2-7,12,14-15,17H,8-11,13,16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=324.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 587.976 g/mol  logS: -7.56408  SlogP: 6.26917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227083  Sterimol/B1: 2.68333  Sterimol/B2: 6.42438  Sterimol/B3: 7.97714
  Sterimol/B4: 8.39466  Sterimol/L: 16.0746 
 
 Surface and Volume Properties
  Accessible surface: 737.402  Positive charged surface: 340.562  Negative charged surface: 396.839  Volume: 484.875
  Hydrophobic surface: 654.093  Hydrophilic surface: 83.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.