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ASINEX-ZINC03151736

 MMsINC code: MMs00287017
Type: Neutral
Formula: C15H17N3O3S
SMILES:   s1c2CCCCc2c2c1N=C(N(N(C(=O)C)C(=O)C)C2=O)C
InChI:   InChI=1/C15H17N3O3S/c1-8-16-14-13(11-6-4-5-7-12(11)22-14)15(21)17(8)18(9(2)19)10(3)20/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -3.72717  SlogP: 2.44254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177779  Sterimol/B1: 2.85528  Sterimol/B2: 3.99582  Sterimol/B3: 5.41405
  Sterimol/B4: 5.79701  Sterimol/L: 13.4691 
 
 Surface and Volume Properties
  Accessible surface: 506.44  Positive charged surface: 290.977  Negative charged surface: 215.463  Volume: 285.5
  Hydrophobic surface: 416.017  Hydrophilic surface: 90.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.