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IFLAB-ZINC02685397

 MMsINC code: MMs01993195
Type: Neutral
Formula: C21H20N4O3S2
SMILES:   S(c1cc(NS(=O)(=O)c2ccc(cc2)C(C)C)c2c(cccc2)c1O)c1[nH]ncn1
InChI:   InChI=1/C21H20N4O3S2/c1-13(2)14-7-9-15(10-8-14)30(27,28)25-18-11-19(29-21-22-12-23-24-21)20(26)17-6-4-3-5-16(17)18/h3-13,25-26H,1-2H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=86.2017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.548 g/mol  logS: -8.11251  SlogP: 4.7389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345511  Sterimol/B1: 4.28793  Sterimol/B2: 5.30689  Sterimol/B3: 5.84962
  Sterimol/B4: 7.76287  Sterimol/L: 13.8763 
 
 Surface and Volume Properties
  Accessible surface: 637.906  Positive charged surface: 372.492  Negative charged surface: 258.321  Volume: 387.125
  Hydrophobic surface: 388.263  Hydrophilic surface: 249.643
 
 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.