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CHEMDIV-ZINC01100403

 MMsINC code: MMs00862713
Type: Neutral
Formula: C19H16N4OS3
SMILES:   s1c(nnc1SCCC(=O)Nc1cc(ccc1)-c1sc2c(n1)cccc2)C
InChI:   InChI=1/C19H16N4OS3/c1-12-22-23-19(26-12)25-10-9-17(24)20-14-6-4-5-13(11-14)18-21-15-7-2-3-8-16(15)27-18/h2-8,11H,9-10H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=73.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.562 g/mol  logS: -7.5859  SlogP: 5.24412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163211  Sterimol/B1: 2.39055  Sterimol/B2: 3.52377  Sterimol/B3: 3.80207
  Sterimol/B4: 9.69379  Sterimol/L: 19.6656 
 
 Surface and Volume Properties
  Accessible surface: 691.145  Positive charged surface: 349.153  Negative charged surface: 341.992  Volume: 364.5
  Hydrophobic surface: 543.157  Hydrophilic surface: 147.988
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.