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CHEMDIV-ZINC04955470

 MMsINC code: MMs00973040
Type: Neutral
Formula: C13H16N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C)C)c1nc[nH]c1
InChI:   InChI=1/C13H16N4O3S/c1-10-5-3-4-6-11(10)16-12(18)8-17(2)21(19,20)13-7-14-9-15-13/h3-7,9H,8H2,1-2H3,(H,14,15)(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.362 g/mol  logS: -2.37082  SlogP: 0.97732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08473  Sterimol/B1: 2.93334  Sterimol/B2: 3.72071  Sterimol/B3: 3.85906
  Sterimol/B4: 6.83827  Sterimol/L: 13.4433 
 
 Surface and Volume Properties
  Accessible surface: 505.523  Positive charged surface: 326.089  Negative charged surface: 179.434  Volume: 274
  Hydrophobic surface: 361.414  Hydrophilic surface: 144.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.