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CHEMDIV-ZINC05108848

 MMsINC code: MMs00989843
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)Nc2ccccc2C)cc1
InChI:   InChI=1/C19H18N4O2S/c1-3-17-21-22(11-18(24)20-13-7-5-4-6-12(13)2)19(25)15-10-16-14(23(15)17)8-9-26-16/h4-10H,3,11H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -4.49327  SlogP: 3.67732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908046  Sterimol/B1: 2.27697  Sterimol/B2: 3.14388  Sterimol/B3: 4.96347
  Sterimol/B4: 8.00959  Sterimol/L: 17.6434 
 
 Surface and Volume Properties
  Accessible surface: 614.498  Positive charged surface: 336.905  Negative charged surface: 277.593  Volume: 338.25
  Hydrophobic surface: 505.611  Hydrophilic surface: 108.887
 
 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.