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CHEMDIV-ZINC06798588

 MMsINC code: MMs01026930
Type: Neutral
Formula: C19H17N5O3S
SMILES:   s1cccc1-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NCc1cc(OC)ccc1
InChI:   InChI=1/C19H17N5O3S/c1-27-14-5-2-4-13(8-14)10-20-18(25)11-23-19(26)16-9-15(17-6-3-7-28-17)22-24(16)12-21-23/h2-9,12H,10-11H2,1H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=96.0455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.443 g/mol  logS: -4.55569  SlogP: 2.4502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183056  Sterimol/B1: 3.22899  Sterimol/B2: 3.54642  Sterimol/B3: 3.77278
  Sterimol/B4: 5.53693  Sterimol/L: 22.6921 
 
 Surface and Volume Properties
  Accessible surface: 669.407  Positive charged surface: 397.793  Negative charged surface: 271.614  Volume: 354.375
  Hydrophobic surface: 503.742  Hydrophilic surface: 165.665
 
 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.