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ENAMINE-ZINC03225631

 MMsINC code: MMs01315854
Type: Neutral
Formula: C23H21N3O4S2
SMILES:   s1c2c(nc1NC(=O)c1cc(S(=O)(=O)N(C)c3ccccc3OC)ccc1C)cccc2
InChI:   InChI=1/C23H21N3O4S2/c1-15-12-13-16(32(28,29)26(2)19-9-5-6-10-20(19)30-3)14-17(15)22(27)25-23-24-18-8-4-7-11-21(18)31-23/h4-14H,1-3H3,(H,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.57 g/mol  logS: -6.90344  SlogP: 4.69072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559874  Sterimol/B1: 2.24014  Sterimol/B2: 3.99955  Sterimol/B3: 4.76033
  Sterimol/B4: 9.0707  Sterimol/L: 20.3114 
 
 Surface and Volume Properties
  Accessible surface: 695.559  Positive charged surface: 406.122  Negative charged surface: 289.437  Volume: 413.375
  Hydrophobic surface: 577  Hydrophilic surface: 118.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.