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CHEMDIV-ZINC06749469

 MMsINC code: MMs01012178
Type: Neutral
Formula: C18H16N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCc2ccccc2)cc1C
InChI:   InChI=1/C18H16N4O2S/c1-12-7-14-16(25-12)8-15-18(24)22(20-11-21(14)15)10-17(23)19-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -4.27738  SlogP: 2.84122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256324  Sterimol/B1: 2.53542  Sterimol/B2: 3.06951  Sterimol/B3: 4.28367
  Sterimol/B4: 5.31088  Sterimol/L: 20.9526 
 
 Surface and Volume Properties
  Accessible surface: 612.5  Positive charged surface: 343.084  Negative charged surface: 269.416  Volume: 323
  Hydrophobic surface: 478.327  Hydrophilic surface: 134.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.