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IFLAB-ZINC02685329

 MMsINC code: MMs01993180
Type: Neutral
Formula: C18H14N4O3S2
SMILES:   S(c1cc(NS(=O)(=O)c2ccccc2)c2c(cccc2)c1O)c1[nH]ncn1
InChI:   InChI=1/C18H14N4O3S2/c23-17-14-9-5-4-8-13(14)15(10-16(17)26-18-19-11-20-21-18)22-27(24,25)12-6-2-1-3-7-12/h1-11,22-23H,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=77.2017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.467 g/mol  logS: -6.60815  SlogP: 3.6155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323006  Sterimol/B1: 2.35589  Sterimol/B2: 2.51086  Sterimol/B3: 6.88452
  Sterimol/B4: 7.86526  Sterimol/L: 13.5427 
 
 Surface and Volume Properties
  Accessible surface: 563.027  Positive charged surface: 304.094  Negative charged surface: 252.966  Volume: 335.125
  Hydrophobic surface: 351.901  Hydrophilic surface: 211.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.