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ENAMINE-ZINC02616364

 MMsINC code: MMs01252653
Type: Neutral
Formula: C23H28N4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1nc(O)c2cc(OC)c(OC)cc2n1)c1cc(C)c(cc1)
C
InChI:   InChI=1/C23H28N4O5S/c1-15-5-6-17(11-16(15)2)33(29,30)27-9-7-26(8-10-27)14-22-24-19-13-21(32-4)20(31-3)12-18(19)23(28)25-22/h5-6,11-13H,7-10,14H2,1-4H3,(H,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.566 g/mol  logS: -4.69234  SlogP: 2.74234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650125  Sterimol/B1: 2.68869  Sterimol/B2: 2.69558  Sterimol/B3: 6.55853
  Sterimol/B4: 7.08039  Sterimol/L: 19.81 
 
 Surface and Volume Properties
  Accessible surface: 754.174  Positive charged surface: 535.578  Negative charged surface: 213.188  Volume: 431.625
  Hydrophobic surface: 584.786  Hydrophilic surface: 169.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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


MMs01252654
ENAMINE-ZINC02616364