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ASINEX-ZINC00914839

 MMsINC code: MMs00217762
Type: Neutral
Formula: C25H25N3O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(C)c(cc2NC1=O)C)Cc1cccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C25H25N3O4S/c1-17-11-20-13-21(25(29)27-24(20)12-18(17)2)16-28(15-19-5-4-10-26-14-19)33(30,31)23-8-6-22(32-3)7-9-23/h4-14H,15-16H2,1-3H3,(H,27,29)

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Potential Energy
Epot(MMFF94)=89.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.558 g/mol  logS: -5.44066  SlogP: 4.20004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868364  Sterimol/B1: 2.96775  Sterimol/B2: 4.17118  Sterimol/B3: 5.15277
  Sterimol/B4: 6.03038  Sterimol/L: 17.5471 
 
 Surface and Volume Properties
  Accessible surface: 661.536  Positive charged surface: 418.39  Negative charged surface: 243.146  Volume: 428.875
  Hydrophobic surface: 528.682  Hydrophilic surface: 132.854
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.