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ENAMINE-ZINC03338575

 MMsINC code: MMs01381487
Type: Neutral
Formula: C25H26Cl2N4O2S
SMILES:   Clc1cc(Cl)ccc1C(CNc1ncc(S(=O)(=O)N(CC)CC)cc1)c1c2c([nH]c1)cc
cc2
InChI:   InChI=1/C25H26Cl2N4O2S/c1-3-31(4-2)34(32,33)18-10-12-25(29-14-18)30-16-21(19-11-9-17(26)13-23(19)27)22-15-28-24-8-6-5-7-20(22)24/h5-15,21,28H,3-4,16H2,1-2H3,(H,29,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.481 g/mol  logS: -6.03275  SlogP: 6.1442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900563  Sterimol/B1: 4.40091  Sterimol/B2: 4.48137  Sterimol/B3: 6.20865
  Sterimol/B4: 6.4934  Sterimol/L: 19.5172 
 
 Surface and Volume Properties
  Accessible surface: 781.699  Positive charged surface: 392.157  Negative charged surface: 385.096  Volume: 463
  Hydrophobic surface: 613.762  Hydrophilic surface: 167.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.