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ASINEX-ZINC00914521

 MMsINC code: MMs00217595
Type: Neutral
Formula: C25H25N3O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2C)C)Cc1cccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C25H25N3O4S/c1-17-11-18(2)23-13-20(25(29)27-24(23)12-17)16-28(15-19-5-4-10-26-14-19)33(30,31)22-8-6-21(32-3)7-9-22/h4-14H,15-16H2,1-3H3,(H,27,29)

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Potential Energy
Epot(MMFF94)=81.5928 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: 0.122593  Sterimol/B1: 2.41989  Sterimol/B2: 2.88754  Sterimol/B3: 5.63149
  Sterimol/B4: 8.05771  Sterimol/L: 17.5909 
 
 Surface and Volume Properties
  Accessible surface: 661.019  Positive charged surface: 422.153  Negative charged surface: 238.866  Volume: 425.75
  Hydrophobic surface: 527.697  Hydrophilic surface: 133.322
 
 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.