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ENAMINE-ZINC02616364

 MMsINC code: MMs01252654
Type: Ionized
Formula: C23H29N4O5S+
SMILES:   S(=O)(=O)(N1CC[NH+](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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.574 g/mol  logS: -4.66795  SlogP: 1.32524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681386  Sterimol/B1: 2.91226  Sterimol/B2: 3.40032  Sterimol/B3: 5.19496
  Sterimol/B4: 8.13987  Sterimol/L: 19.4798 
 
 Surface and Volume Properties
  Accessible surface: 743.601  Positive charged surface: 533.046  Negative charged surface: 205.561  Volume: 438.125
  Hydrophobic surface: 563.192  Hydrophilic surface: 180.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01252653
ENAMINE-ZINC02616364