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ASINEX-ZINC01342974

 MMsINC code: MMs00240701
Type: Neutral
Formula: C20H23N3OS
SMILES:   s1c2nc3c(cc2c(N)c1C(=O)N1CC(CCC1)C)c(ccc3C)C
InChI:   InChI=1/C20H23N3OS/c1-11-5-4-8-23(10-11)20(24)18-16(21)15-9-14-12(2)6-7-13(3)17(14)22-19(15)25-18/h6-7,9,11H,4-5,8,10,21H2,1-3H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -5.7426  SlogP: 4.52064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432927  Sterimol/B1: 2.02609  Sterimol/B2: 2.91004  Sterimol/B3: 4.26422
  Sterimol/B4: 7.72128  Sterimol/L: 17.4779 
 
 Surface and Volume Properties
  Accessible surface: 607.141  Positive charged surface: 387.767  Negative charged surface: 208.003  Volume: 340.75
  Hydrophobic surface: 490.148  Hydrophilic surface: 116.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.