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COMGENEX-ZINC04355097

 MMsINC code: MMs01132011
Type: Neutral
Formula: C19H19N3O3S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1nnc(n1CC=C)-c1cc(ccc1)C
InChI:   InChI=1/C19H19N3O3S/c1-4-10-22-17(14-7-5-6-13(2)11-14)20-21-19(22)26-12-15-8-9-16(25-15)18(23)24-3/h4-9,11H,1,10,12H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -7.21046  SlogP: 4.64422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544535  Sterimol/B1: 2.12322  Sterimol/B2: 4.30454  Sterimol/B3: 4.38435
  Sterimol/B4: 8.67222  Sterimol/L: 20.0247 
 
 Surface and Volume Properties
  Accessible surface: 660.126  Positive charged surface: 393.672  Negative charged surface: 266.454  Volume: 349.375
  Hydrophobic surface: 482.76  Hydrophilic surface: 177.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.