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CHEMDIV-ZINC06768024

 MMsINC code: MMs01017553
Type: Neutral
Formula: C19H19N5O3S
SMILES:   s1c(nnc1NC(=O)Nc1ccccc1C(OC)=O)N(Cc1ccccc1)C
InChI:   InChI=1/C19H19N5O3S/c1-24(12-13-8-4-3-5-9-13)19-23-22-18(28-19)21-17(26)20-15-11-7-6-10-14(15)16(25)27-2/h3-11H,12H2,1-2H3,(H2,20,21,22,26)

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Potential Energy
Epot(MMFF94)=74.7263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.459 g/mol  logS: -5.86904  SlogP: 3.8715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809469  Sterimol/B1: 2.38134  Sterimol/B2: 2.54156  Sterimol/B3: 6.63706
  Sterimol/B4: 7.51797  Sterimol/L: 19.0196 
 
 Surface and Volume Properties
  Accessible surface: 672.409  Positive charged surface: 430.963  Negative charged surface: 241.446  Volume: 362.125
  Hydrophobic surface: 535.658  Hydrophilic surface: 136.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.