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CHEMDIV-ZINC06798607

 MMsINC code: MMs01026953
Type: Neutral
Formula: C20H19N5O3S
SMILES:   s1cccc1-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NCc1ccc(OCC)cc1
InChI:   InChI=1/C20H19N5O3S/c1-2-28-15-7-5-14(6-8-15)11-21-19(26)12-24-20(27)17-10-16(18-4-3-9-29-18)23-25(17)13-22-24/h3-10,13H,2,11-12H2,1H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.47 g/mol  logS: -4.8829  SlogP: 2.8403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165253  Sterimol/B1: 2.98068  Sterimol/B2: 3.84705  Sterimol/B3: 4.18781
  Sterimol/B4: 4.8943  Sterimol/L: 24.562 
 
 Surface and Volume Properties
  Accessible surface: 713.54  Positive charged surface: 420.647  Negative charged surface: 292.892  Volume: 373.375
  Hydrophobic surface: 519.394  Hydrophilic surface: 194.146
 
 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.