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ENAMINE-ZINC03343570

 MMsINC code: MMs01384642
Type: Neutral
Formula: C25H23N3O4S2
SMILES:   s1cc(nc1NC(=O)COc1ccc(N(S(=O)(=O)c2ccc(cc2)C)C)cc1)-c1ccccc1
InChI:   InChI=1/C25H23N3O4S2/c1-18-8-14-22(15-9-18)34(30,31)28(2)20-10-12-21(13-11-20)32-16-24(29)27-25-26-23(17-33-25)19-6-4-3-5-7-19/h3-15,17H,16H2,1-2H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.608 g/mol  logS: -7.50958  SlogP: 4.96112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329629  Sterimol/B1: 2.30322  Sterimol/B2: 3.85458  Sterimol/B3: 4.46372
  Sterimol/B4: 8.64416  Sterimol/L: 24.7176 
 
 Surface and Volume Properties
  Accessible surface: 792.002  Positive charged surface: 442.854  Negative charged surface: 349.148  Volume: 445
  Hydrophobic surface: 664.512  Hydrophilic surface: 127.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.