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NIH-ZINC01068472

 MMsINC code: MMs02522729
Type: Neutral
Formula: C16H13N5O2S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)n1nc(N)c(c1)-c1ccc(cc1)C
InChI:   InChI=1/C16H13N5O2S2/c1-10-5-7-11(8-6-10)12-9-21(18-16(12)17)25(22,23)14-4-2-3-13-15(14)20-24-19-13/h2-9H,1H3,(H2,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.445 g/mol  logS: -5.20407  SlogP: 2.68242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613936  Sterimol/B1: 3.22066  Sterimol/B2: 4.17878  Sterimol/B3: 4.74439
  Sterimol/B4: 6.26064  Sterimol/L: 16.2665 
 
 Surface and Volume Properties
  Accessible surface: 570.88  Positive charged surface: 310.943  Negative charged surface: 259.937  Volume: 310.25
  Hydrophobic surface: 325.349  Hydrophilic surface: 245.531
 
 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.