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ENAMINE-ZINC03216861

 MMsINC code: MMs01310640
Type: Neutral
Formula: C23H19N4O5S+
SMILES:   S(=O)(=O)(NC1=C([n+]2ccn(c2)C=C)C(=O)c2c(cccc2)C1=O)c1ccc(NC
(=O)C)cc1
InChI:   InChI=1/C23H18N4O5S/c1-3-26-12-13-27(14-26)21-20(22(29)18-6-4-5-7-19(18)23(21)30)25-33(31,32)17-10-8-16(9-11-17)24-15(2)28/h3-14H,1H2,2H3,(H-,24,25,28,30)/p+1

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Potential Energy
Epot(MMFF94)=184.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.494 g/mol  logS: -5.0474  SlogP: 2.0608  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178056  Sterimol/B1: 2.29618  Sterimol/B2: 3.31799  Sterimol/B3: 7.22697
  Sterimol/B4: 9.87891  Sterimol/L: 16.8855 
 
 Surface and Volume Properties
  Accessible surface: 695.694  Positive charged surface: 403.713  Negative charged surface: 291.98  Volume: 402
  Hydrophobic surface: 438.393  Hydrophilic surface: 257.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules: no related molecules available.