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NIH-ZINC04003815

 MMsINC code: MMs02526644
Type: Neutral
Formula: C23H20N6O2S
SMILES:   S(CC(=O)Nc1n[nH]c(c1)C)C=1N2C(=NC(Cc3ccccc3)C2=O)c2c(N=1)ccc
c2
InChI:   InChI=1/C23H20N6O2S/c1-14-11-19(28-27-14)26-20(30)13-32-23-25-17-10-6-5-9-16(17)21-24-18(22(31)29(21)23)12-15-7-3-2-4-8-15/h2-11,18H,12-13H2,1H3,(H2,26,27,28,30)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=77.4993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.519 g/mol  logS: -6.65071  SlogP: 3.29119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124165  Sterimol/B1: 2.68532  Sterimol/B2: 3.02551  Sterimol/B3: 3.11336
  Sterimol/B4: 10.2755  Sterimol/L: 21.6153 
 
 Surface and Volume Properties
  Accessible surface: 727.959  Positive charged surface: 426.786  Negative charged surface: 301.173  Volume: 406.75
  Hydrophobic surface: 520.138  Hydrophilic surface: 207.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.