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ASINEX-ZINC05000987

 MMsINC code: MMs00430108
Type: Neutral
Formula: C17H16N4O3S
SMILES:   s1c2N=CN(CC(=O)NCc3ccccc3)C(=O)c2c(C)c1C(=O)N
InChI:   InChI=1/C17H16N4O3S/c1-10-13-16(25-14(10)15(18)23)20-9-21(17(13)24)8-12(22)19-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,18,23)(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.406 g/mol  logS: -4.45273  SlogP: 1.85382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277735  Sterimol/B1: 2.19427  Sterimol/B2: 2.95549  Sterimol/B3: 3.63924
  Sterimol/B4: 6.649  Sterimol/L: 19.8914 
 
 Surface and Volume Properties
  Accessible surface: 600.89  Positive charged surface: 351.254  Negative charged surface: 249.636  Volume: 316.625
  Hydrophobic surface: 387.766  Hydrophilic surface: 213.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.