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PUBCHEM-ZINC04777281

 MMsINC code: MMs03169913
Type: Neutral
Formula: C21H20N4O3S
SMILES:   S(=O)(=O)(n1nc(nc1NCc1occc1)-c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H20N4O3S/c1-15-5-9-17(10-6-15)20-23-21(22-14-18-4-3-13-28-18)25(24-20)29(26,27)19-11-7-16(2)8-12-19/h3-13H,14H2,1-2H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=105.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.482 g/mol  logS: -7.47551  SlogP: 4.27044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897779  Sterimol/B1: 3.13353  Sterimol/B2: 5.84168  Sterimol/B3: 6.81804
  Sterimol/B4: 7.26892  Sterimol/L: 16.4964 
 
 Surface and Volume Properties
  Accessible surface: 697.709  Positive charged surface: 364.376  Negative charged surface: 333.333  Volume: 372.875
  Hydrophobic surface: 592.166  Hydrophilic surface: 105.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.