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OTAVA-ZINC00950370

 MMsINC code: MMs02557628
Type: Neutral
Formula: C25H25N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CC)CC)ccc2nc1NC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H25N3O3S2/c1-3-28(4-2)33(30,31)20-15-16-21-22(17-20)32-25(26-21)27-24(29)23(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-17,23H,3-4H2,1-2H3,(H,26,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.625 g/mol  logS: -6.91363  SlogP: 5.0974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627452  Sterimol/B1: 2.27564  Sterimol/B2: 4.53464  Sterimol/B3: 6.56927
  Sterimol/B4: 7.01491  Sterimol/L: 18.9113 
 
 Surface and Volume Properties
  Accessible surface: 760.066  Positive charged surface: 415.133  Negative charged surface: 344.934  Volume: 443.25
  Hydrophobic surface: 610.251  Hydrophilic surface: 149.815
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.