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IFLAB-ZINC02685380

 MMsINC code: MMs01993192
Type: Neutral
Formula: C20H18N4O3S2
SMILES:   S(c1cc(NS(=O)(=O)c2ccc(cc2)CC)c2c(cccc2)c1O)c1[nH]ncn1
InChI:   InChI=1/C20H18N4O3S2/c1-2-13-7-9-14(10-8-13)29(26,27)24-17-11-18(28-20-21-12-22-23-20)19(25)16-6-4-3-5-15(16)17/h3-12,24-25H,2H2,1H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=79.7549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.521 g/mol  logS: -7.59729  SlogP: 4.17787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301686  Sterimol/B1: 4.18879  Sterimol/B2: 4.20467  Sterimol/B3: 6.55641
  Sterimol/B4: 7.82304  Sterimol/L: 14.0597 
 
 Surface and Volume Properties
  Accessible surface: 625.528  Positive charged surface: 357.81  Negative charged surface: 261.734  Volume: 373.75
  Hydrophobic surface: 386.535  Hydrophilic surface: 238.993
 
 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.