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NCID-ZINC01702739

 MMsINC code: MMs02331989
Type: Neutral
Formula: C16H14N4O2S2
SMILES:   s1cc(nc1NC(=O)c1ccc(cc1)C(=O)Nc1scc(n1)C)C
InChI:   InChI=1/C16H14N4O2S2/c1-9-7-23-15(17-9)19-13(21)11-3-5-12(6-4-11)14(22)20-16-18-10(2)8-24-16/h3-8H,1-2H3,(H,17,19,21)(H,18,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.446 g/mol  logS: -4.89438  SlogP: 3.72104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0027405  Sterimol/B1: 2.18644  Sterimol/B2: 2.34109  Sterimol/B3: 2.51224
  Sterimol/B4: 6.81743  Sterimol/L: 20.7182 
 
 Surface and Volume Properties
  Accessible surface: 605.01  Positive charged surface: 313.562  Negative charged surface: 291.449  Volume: 312.125
  Hydrophobic surface: 471.019  Hydrophilic surface: 133.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.