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CHEMDIV-ZINC03008451

 MMsINC code: MMs00901483
Type: Neutral
Formula: C17H15N3O3S2
SMILES:   s1cccc1C(=O)Nc1n(nc2c1CS(=O)(=O)C2)-c1ccccc1C
InChI:   InChI=1/C17H15N3O3S2/c1-11-5-2-3-6-14(11)20-16(18-17(21)15-7-4-8-24-15)12-9-25(22,23)10-13(12)19-20/h2-8H,9-10H2,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -4.14723  SlogP: 3.45572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775413  Sterimol/B1: 2.38581  Sterimol/B2: 4.3006  Sterimol/B3: 5.79607
  Sterimol/B4: 7.98255  Sterimol/L: 14.1397 
 
 Surface and Volume Properties
  Accessible surface: 579.429  Positive charged surface: 283.119  Negative charged surface: 296.309  Volume: 316.375
  Hydrophobic surface: 466.953  Hydrophilic surface: 112.476
 
 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.