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ASINEX-ZINC00623233

 MMsINC code: MMs00141963
Type: Neutral
Formula: C22H21N5O3S
SMILES:   S(CC(=O)Nc1ccccc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1ccccc1
InChI:   InChI=1/C22H21N5O3S/c1-25-19-18(20(29)26(2)22(25)30)27(13-15-9-5-3-6-10-15)21(24-19)31-14-17(28)23-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=46.0776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.508 g/mol  logS: -6.0758  SlogP: 3.5704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375084  Sterimol/B1: 2.40274  Sterimol/B2: 2.55885  Sterimol/B3: 4.81266
  Sterimol/B4: 10.767  Sterimol/L: 19.1966 
 
 Surface and Volume Properties
  Accessible surface: 698.524  Positive charged surface: 459.945  Negative charged surface: 238.579  Volume: 396.75
  Hydrophobic surface: 549.246  Hydrophilic surface: 149.278
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.