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IBS-ZINC02441731

 MMsINC code: MMs01865706
Type: Neutral
Formula: C19H16N4O2S
SMILES:   s1c2CC(CCc2c2-c3nc(nn3C=Nc12)-c1ccccc1C(O)=O)C
InChI:   InChI=1/C19H16N4O2S/c1-10-6-7-13-14(8-10)26-18-15(13)17-21-16(22-23(17)9-20-18)11-4-2-3-5-12(11)19(24)25/h2-5,9-10H,6-8H2,1H3,(H,24,25)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=101.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.429 g/mol  logS: -7.34387  SlogP: 4.01804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664637  Sterimol/B1: 3.15304  Sterimol/B2: 3.35369  Sterimol/B3: 4.12699
  Sterimol/B4: 7.5484  Sterimol/L: 15.8691 
 
 Surface and Volume Properties
  Accessible surface: 589.001  Positive charged surface: 366.427  Negative charged surface: 222.574  Volume: 324.375
  Hydrophobic surface: 427.899  Hydrophilic surface: 161.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01865707
IBS-ZINC02441731