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ASINEX-ZINC00921657

 MMsINC code: MMs00221439
Type: Neutral
Formula: C24H17N3O3S
SMILES:   s1c2c(nc1NC(=O)C(N1C(=O)c3c(cccc3)C1=O)Cc1ccccc1)cccc2
InChI:   InChI=1/C24H17N3O3S/c28-21(26-24-25-18-12-6-7-13-20(18)31-24)19(14-15-8-2-1-3-9-15)27-22(29)16-10-4-5-11-17(16)23(27)30/h1-13,19H,14H2,(H,25,26,28)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=89.4109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.484 g/mol  logS: -7.04738  SlogP: 4.14227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542054  Sterimol/B1: 3.02983  Sterimol/B2: 3.33782  Sterimol/B3: 4.30176
  Sterimol/B4: 9.84591  Sterimol/L: 17.4781 
 
 Surface and Volume Properties
  Accessible surface: 672.021  Positive charged surface: 342.475  Negative charged surface: 329.546  Volume: 385.375
  Hydrophobic surface: 552.34  Hydrophilic surface: 119.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.