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ASINEX-ZINC00812741

 MMsINC code: MMs00176216
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)Nc1ccccc1OC)C2=O)C
InChI:   InChI=1/C20H21N3O3S/c1-12-7-8-13-16(9-12)27-19-18(13)20(25)23(11-21-19)10-17(24)22-14-5-3-4-6-15(14)26-2/h3-6,11-12H,7-10H2,1-2H3,(H,22,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=78.9272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.59759  SlogP: 3.63574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842902  Sterimol/B1: 2.56661  Sterimol/B2: 4.4674  Sterimol/B3: 4.77324
  Sterimol/B4: 7.22382  Sterimol/L: 17.9423 
 
 Surface and Volume Properties
  Accessible surface: 644.113  Positive charged surface: 440.134  Negative charged surface: 203.979  Volume: 355.375
  Hydrophobic surface: 514.834  Hydrophilic surface: 129.279
 
 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.