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ASINEX-ZINC04848677

 MMsINC code: MMs00379057
Type: Neutral
Formula: C15H16N4O3S
SMILES:   S(CC(=O)NNC(=O)CC)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C15H16N4O3S/c1-2-12(20)18-19-14(22)9-23-15-16-11(8-13(21)17-15)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,18,20)(H,19,22)(H,16,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.384 g/mol  logS: -4.44733  SlogP: 0.8039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00585298  Sterimol/B1: 2.37587  Sterimol/B2: 2.37631  Sterimol/B3: 4.67761
  Sterimol/B4: 6.98502  Sterimol/L: 17.6752 
 
 Surface and Volume Properties
  Accessible surface: 588.146  Positive charged surface: 332.144  Negative charged surface: 256.002  Volume: 299.25
  Hydrophobic surface: 330.953  Hydrophilic surface: 257.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.