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ASINEX-ZINC00117885

 MMsINC code: MMs00077724
Type: Neutral
Formula: C17H19N3OS
SMILES:   S(CC(=O)N1CCc2c(C1)cccc2)c1nc(cc(n1)C)C
InChI:   InChI=1/C17H19N3OS/c1-12-9-13(2)19-17(18-12)22-11-16(21)20-8-7-14-5-3-4-6-15(14)10-20/h3-6,9H,7-8,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.425 g/mol  logS: -4.55601  SlogP: 3.03681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387645  Sterimol/B1: 2.52981  Sterimol/B2: 2.99914  Sterimol/B3: 3.81754
  Sterimol/B4: 7.53104  Sterimol/L: 16.7724 
 
 Surface and Volume Properties
  Accessible surface: 576.664  Positive charged surface: 359.772  Negative charged surface: 216.892  Volume: 304
  Hydrophobic surface: 484.079  Hydrophilic surface: 92.585
 
 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.