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ENAMINE-ZINC03355481

 MMsINC code: MMs01392435
Type: Neutral
Formula: C16H16N4O2S2
SMILES:   s1c2ncnc(SCC(=O)NC(=O)c3n(ccc3)C)c2c(C)c1C
InChI:   InChI=1/C16H16N4O2S2/c1-9-10(2)24-16-13(9)15(17-8-18-16)23-7-12(21)19-14(22)11-5-4-6-20(11)3/h4-6,8H,7H2,1-3H3,(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.462 g/mol  logS: -5.17712  SlogP: 3.05454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0066934  Sterimol/B1: 2.29326  Sterimol/B2: 2.4661  Sterimol/B3: 2.55394
  Sterimol/B4: 7.64573  Sterimol/L: 19.0286 
 
 Surface and Volume Properties
  Accessible surface: 599.661  Positive charged surface: 358.936  Negative charged surface: 235.429  Volume: 322.125
  Hydrophobic surface: 416.393  Hydrophilic surface: 183.268
 
 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.