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CHEMDIV-ZINC06747075

 MMsINC code: MMs01009707
Type: Ionized
Formula: C20H26N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(C(=O)NC(C)(C)C)c2cc(OC)c(OC)cc2)c
c1
InChI:   InChI=1/C20H27N3O5S/c1-20(2,3)23-19(24)18(13-6-11-16(27-4)17(12-13)28-5)22-14-7-9-15(10-8-14)29(21,25)26/h6-12,18,22H,1-5H3,(H3,21,23,24,25,26)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.51 g/mol  logS: -4.4552  SlogP: 2.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205557  Sterimol/B1: 2.5711  Sterimol/B2: 3.52145  Sterimol/B3: 5.83441
  Sterimol/B4: 10.2471  Sterimol/L: 16.9031 
 
 Surface and Volume Properties
  Accessible surface: 720.562  Positive charged surface: 455.835  Negative charged surface: 264.727  Volume: 395.5
  Hydrophobic surface: 522.728  Hydrophilic surface: 197.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01009706
CHEMDIV-ZINC06747075