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CHEMDIV-ZINC06798604

 MMsINC code: MMs01026950
Type: Neutral
Formula: C20H19N5O3S
SMILES:   s1cccc1-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NCc1ccccc1OCC
InChI:   InChI=1/C20H19N5O3S/c1-2-28-17-7-4-3-6-14(17)11-21-19(26)12-24-20(27)16-10-15(18-8-5-9-29-18)23-25(16)13-22-24/h3-10,13H,2,11-12H2,1H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=93.9417 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: 0.0240424  Sterimol/B1: 2.40591  Sterimol/B2: 3.2938  Sterimol/B3: 3.31911
  Sterimol/B4: 8.82568  Sterimol/L: 21.3932 
 
 Surface and Volume Properties
  Accessible surface: 701.627  Positive charged surface: 411.711  Negative charged surface: 289.916  Volume: 371.125
  Hydrophobic surface: 520.232  Hydrophilic surface: 181.395
 
 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.