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ASINEX-ZINC00923230

 MMsINC code: MMs00222223
Type: Neutral
Formula: C24H23N3O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O4S/c1-17-5-9-22(10-6-17)32(29,30)27(15-18-4-3-11-25-14-18)16-20-12-19-7-8-21(31-2)13-23(19)26-24(20)28/h3-14H,15-16H2,1-2H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.531 g/mol  logS: -4.96674  SlogP: 3.89162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127737  Sterimol/B1: 2.27179  Sterimol/B2: 2.94465  Sterimol/B3: 5.23832
  Sterimol/B4: 13.0624  Sterimol/L: 16.2699 
 
 Surface and Volume Properties
  Accessible surface: 678.255  Positive charged surface: 440.453  Negative charged surface: 237.802  Volume: 411.625
  Hydrophobic surface: 557.631  Hydrophilic surface: 120.624
 
 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.