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ENAMINE-ZINC03447233

 MMsINC code: MMs01448222
Type: Neutral
Formula: C25H24N4O3S2
SMILES:   s1c2cc(NC(=O)c3cc(S(=O)(=O)N4CCN(CC4)c4ccccc4)ccc3)ccc2nc1C
InChI:   InChI=1/C25H24N4O3S2/c1-18-26-23-11-10-20(17-24(23)33-18)27-25(30)19-6-5-9-22(16-19)34(31,32)29-14-12-28(13-15-29)21-7-3-2-4-8-21/h2-11,16-17H,12-15H2,1H3,(H,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.624 g/mol  logS: -5.81642  SlogP: 4.36792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376556  Sterimol/B1: 2.32747  Sterimol/B2: 4.2202  Sterimol/B3: 4.53535
  Sterimol/B4: 9.97285  Sterimol/L: 22.9912 
 
 Surface and Volume Properties
  Accessible surface: 774.329  Positive charged surface: 431.809  Negative charged surface: 342.519  Volume: 443.25
  Hydrophobic surface: 650.276  Hydrophilic surface: 124.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.