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ENAMINE-ZINC03365025

 MMsINC code: MMs01398013
Type: Neutral
Formula: C16H16N4O2S2
SMILES:   s1c2ncnc(SCC(=O)NC(=O)c3n(ccc3)C)c2cc1CC
InChI:   InChI=1/C16H16N4O2S2/c1-3-10-7-11-15(17-9-18-16(11)24-10)23-8-13(21)19-14(22)12-5-4-6-20(12)2/h4-7,9H,3,8H2,1-2H3,(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.462 g/mol  logS: -5.21842  SlogP: 3.00007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108252  Sterimol/B1: 2.03914  Sterimol/B2: 2.32569  Sterimol/B3: 3.50746
  Sterimol/B4: 7.8098  Sterimol/L: 19.2222 
 
 Surface and Volume Properties
  Accessible surface: 614.465  Positive charged surface: 379.448  Negative charged surface: 229  Volume: 321.75
  Hydrophobic surface: 397.09  Hydrophilic surface: 217.375
 
 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.