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ASINEX-ZINC00923437

 MMsINC code: MMs00222348
Type: Neutral
Formula: C27H28N2O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(ccc2NC1=O)C)CCc1cc(ccc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C27H28N2O4S/c1-19-5-4-6-21(15-19)13-14-29(34(31,32)25-10-8-24(33-3)9-11-25)18-23-17-22-16-20(2)7-12-26(22)28-27(23)30/h4-12,15-17H,13-14,18H2,1-3H3,(H,28,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.597 g/mol  logS: -6.76027  SlogP: 4.58111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064292  Sterimol/B1: 2.32186  Sterimol/B2: 3.31764  Sterimol/B3: 5.48486
  Sterimol/B4: 10.42  Sterimol/L: 18.3155 
 
 Surface and Volume Properties
  Accessible surface: 764.896  Positive charged surface: 461.601  Negative charged surface: 303.294  Volume: 454.375
  Hydrophobic surface: 655.079  Hydrophilic surface: 109.817
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.