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ASINEX-ZINC00921245

 MMsINC code: MMs00221232
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NCc1ccccc1)C2=O)C
InChI:   InChI=1/C20H21N3O2S/c1-13-7-8-15-16(9-13)26-19-18(15)20(25)23(12-22-19)11-17(24)21-10-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3,(H,21,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=42.5659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.49125  SlogP: 3.57124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279112  Sterimol/B1: 2.80878  Sterimol/B2: 3.08092  Sterimol/B3: 3.81459
  Sterimol/B4: 6.82138  Sterimol/L: 19.903 
 
 Surface and Volume Properties
  Accessible surface: 637.971  Positive charged surface: 407.703  Negative charged surface: 230.269  Volume: 346.75
  Hydrophobic surface: 501.356  Hydrophilic surface: 136.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.