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ASINEX-ZINC01368098

 MMsINC code: MMs00249801
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2CC(CCc2c2c1N=C(SCC(=O)NCc1ccccc1)NC2=O)C
InChI:   InChI=1/C20H21N3O2S2/c1-12-7-8-14-15(9-12)27-19-17(14)18(25)22-20(23-19)26-11-16(24)21-10-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,21,24)(H,22,23,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=27.5815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -6.7488  SlogP: 3.91974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023221  Sterimol/B1: 2.53225  Sterimol/B2: 3.50287  Sterimol/B3: 3.77073
  Sterimol/B4: 7.5413  Sterimol/L: 20.4381 
 
 Surface and Volume Properties
  Accessible surface: 673.392  Positive charged surface: 416.623  Negative charged surface: 256.769  Volume: 364.75
  Hydrophobic surface: 487.485  Hydrophilic surface: 185.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.