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ASINEX-ZINC00901123

 MMsINC code: MMs00212601
Type: Neutral
Formula: C21H17N5OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nc2[nH]c3c(cc(cc3)CC)c2nn1
InChI:   InChI=1/C21H17N5OS/c1-2-12-7-8-17-14(9-12)19-20(23-17)24-21(26-25-19)28-11-18(27)15-10-22-16-6-4-3-5-13(15)16/h3-10,22H,2,11H2,1H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=85.6678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.467 g/mol  logS: -8.15187  SlogP: 4.52477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00684706  Sterimol/B1: 2.06198  Sterimol/B2: 2.36559  Sterimol/B3: 3.44834
  Sterimol/B4: 7.22507  Sterimol/L: 21.1285 
 
 Surface and Volume Properties
  Accessible surface: 666.387  Positive charged surface: 354.409  Negative charged surface: 298.969  Volume: 352.875
  Hydrophobic surface: 442.272  Hydrophilic surface: 224.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.