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IBS-ZINC02334261

 MMsINC code: MMs01835402
Type: Neutral
Formula: C25H24N4O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)c2n[nH]c(c2)-c2cc(ccc2O)
C)cc1
InChI:   InChI=1/C25H24N4O4S/c1-17-8-13-24(30)21(14-17)22-15-23(28-27-22)25(31)26-19-9-11-20(12-10-19)34(32,33)29(2)16-18-6-4-3-5-7-18/h3-15,30H,16H2,1-2H3,(H,26,31)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.557 g/mol  logS: -6.13244  SlogP: 4.43012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179615  Sterimol/B1: 2.30817  Sterimol/B2: 3.69281  Sterimol/B3: 3.7237
  Sterimol/B4: 6.06335  Sterimol/L: 25.4379 
 
 Surface and Volume Properties
  Accessible surface: 768.903  Positive charged surface: 454.492  Negative charged surface: 314.411  Volume: 438.25
  Hydrophobic surface: 573.35  Hydrophilic surface: 195.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.