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ASINEX-ZINC00411025

 MMsINC code: MMs00128729
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1c(C(=O)Nc2cc3CCCc3cc2)c(nc1NC(=O)CC)C
InChI:   InChI=1/C17H19N3O2S/c1-3-14(21)20-17-18-10(2)15(23-17)16(22)19-13-8-7-11-5-4-6-12(11)9-13/h7-9H,3-6H2,1-2H3,(H,19,22)(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -5.06479  SlogP: 3.54096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026177  Sterimol/B1: 2.2461  Sterimol/B2: 2.95174  Sterimol/B3: 3.52862
  Sterimol/B4: 8.04345  Sterimol/L: 18.8078 
 
 Surface and Volume Properties
  Accessible surface: 598.276  Positive charged surface: 394.131  Negative charged surface: 204.145  Volume: 308.375
  Hydrophobic surface: 471.524  Hydrophilic surface: 126.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.