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PUBCHEM-ZINC00915131

 MMsINC code: MMs02742866
Type: Neutral
Formula: C25H23N3O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1cccnc1)c1ccccc1C(OC)
=O
InChI:   InChI=1/C25H23N3O6S/c1-33-20-10-9-18-12-19(24(29)27-22(18)13-20)16-28(15-17-6-5-11-26-14-17)35(31,32)23-8-4-3-7-21(23)25(30)34-2/h3-14H,15-16H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.54 g/mol  logS: -4.87455  SlogP: 3.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993432  Sterimol/B1: 3.67128  Sterimol/B2: 4.41653  Sterimol/B3: 5.1233
  Sterimol/B4: 9.08249  Sterimol/L: 18.4988 
 
 Surface and Volume Properties
  Accessible surface: 705.696  Positive charged surface: 491.24  Negative charged surface: 214.456  Volume: 437.25
  Hydrophobic surface: 565.124  Hydrophilic surface: 140.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.