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ASINEX-ZINC00380856

 MMsINC code: MMs00127428
Type: Neutral
Formula: C17H19N3OS
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1nc(cc(n1)C)C
InChI:   InChI=1/C17H19N3OS/c1-12-10-13(2)19-17(18-12)22-11-16(21)20-9-5-7-14-6-3-4-8-15(14)20/h3-4,6,8,10H,5,7,9,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.425 g/mol  logS: -4.81374  SlogP: 3.16491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017737  Sterimol/B1: 2.14373  Sterimol/B2: 2.55096  Sterimol/B3: 3.47722
  Sterimol/B4: 7.41319  Sterimol/L: 17.4042 
 
 Surface and Volume Properties
  Accessible surface: 570.226  Positive charged surface: 360.738  Negative charged surface: 209.488  Volume: 302.75
  Hydrophobic surface: 488.938  Hydrophilic surface: 81.288
 
 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.