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NIH-ZINC05067177

 MMsINC code: MMs02536515
Type: Neutral
Formula: C16H16N4O3S2
SMILES:   s1cc(nc1NC(=O)CN(S(=O)(=O)c1c2ncccc2ccc1)C)C
InChI:   InChI=1/C16H16N4O3S2/c1-11-10-24-16(18-11)19-14(21)9-20(2)25(22,23)13-7-3-5-12-6-4-8-17-15(12)13/h3-8,10H,9H2,1-2H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.461 g/mol  logS: -3.66817  SlogP: 2.25892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109689  Sterimol/B1: 3.21035  Sterimol/B2: 4.28515  Sterimol/B3: 4.77967
  Sterimol/B4: 5.91412  Sterimol/L: 14.3176 
 
 Surface and Volume Properties
  Accessible surface: 534.84  Positive charged surface: 330.781  Negative charged surface: 201.371  Volume: 318.25
  Hydrophobic surface: 422.513  Hydrophilic surface: 112.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.