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ASINEX-ZINC01346654

 MMsINC code: MMs00241953
Type: Neutral
Formula: C21H22N2O2S
SMILES:   s1c2CCCCc2c2c1N=C(N(CC(=O)c1ccc(cc1)C)C2=O)CC
InChI:   InChI=1/C21H22N2O2S/c1-3-18-22-20-19(15-6-4-5-7-17(15)26-20)21(25)23(18)12-16(24)14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.92158  SlogP: 4.71396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501866  Sterimol/B1: 2.20815  Sterimol/B2: 3.6637  Sterimol/B3: 3.69897
  Sterimol/B4: 9.53175  Sterimol/L: 18.0496 
 
 Surface and Volume Properties
  Accessible surface: 623.374  Positive charged surface: 395.304  Negative charged surface: 228.07  Volume: 352.5
  Hydrophobic surface: 545.429  Hydrophilic surface: 77.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.