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ASINEX-ZINC04488277

 MMsINC code: MMs00341935
Type: Neutral
Formula: C23H21N5OS
SMILES:   s1cccc1C1CC(=O)c2c(nc(nc2)Nc2nc(c3cc(C)c(cc3n2)C)C)C1
InChI:   InChI=1/C23H21N5OS/c1-12-7-16-14(3)25-23(27-18(16)8-13(12)2)28-22-24-11-17-19(26-22)9-15(10-20(17)29)21-5-4-6-30-21/h4-8,11,15H,9-10H2,1-3H3,(H,24,25,26,27,28)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=57.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.521 g/mol  logS: -7.15653  SlogP: 5.06283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141695  Sterimol/B1: 3.49399  Sterimol/B2: 3.74849  Sterimol/B3: 4.42397
  Sterimol/B4: 5.27772  Sterimol/L: 21.333 
 
 Surface and Volume Properties
  Accessible surface: 680.993  Positive charged surface: 412.526  Negative charged surface: 262.875  Volume: 387.875
  Hydrophobic surface: 557.107  Hydrophilic surface: 123.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.