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OTAVA-ZINC05606058

 MMsINC code: MMs02604091
Type: Neutral
Formula: C17H16N4O2S
SMILES:   s1cc(nc1NC(=O)CN1C(=CC(=NC1=O)C)C)-c1ccccc1
InChI:   InChI=1/C17H16N4O2S/c1-11-8-12(2)21(17(23)18-11)9-15(22)20-16-19-14(10-24-16)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.407 g/mol  logS: -4.73711  SlogP: 3.5489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435534  Sterimol/B1: 2.6651  Sterimol/B2: 4.14466  Sterimol/B3: 4.50963
  Sterimol/B4: 5.30875  Sterimol/L: 19.5552 
 
 Surface and Volume Properties
  Accessible surface: 585.745  Positive charged surface: 318.312  Negative charged surface: 267.433  Volume: 312.25
  Hydrophobic surface: 461.759  Hydrophilic surface: 123.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.