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PUBCHEM-ZINC04977487

 MMsINC code: MMs03187179
Type: Neutral
Formula: C21H19N3O2S2
SMILES:   s1cc(nc1CSc1oc2c(n1)c(ccc2)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C21H19N3O2S2/c1-13-7-6-10-17-19(13)24-21(26-17)28-12-18-23-16(11-27-18)20(25)22-14(2)15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,22,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=57.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -6.66201  SlogP: 5.73792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568941  Sterimol/B1: 2.3115  Sterimol/B2: 4.74585  Sterimol/B3: 6.14295
  Sterimol/B4: 8.06897  Sterimol/L: 18.2811 
 
 Surface and Volume Properties
  Accessible surface: 702.984  Positive charged surface: 374.464  Negative charged surface: 328.521  Volume: 377.5
  Hydrophobic surface: 564.641  Hydrophilic surface: 138.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.