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ENAMINE-ZINC03375812

 MMsINC code: MMs01404132
Type: Neutral
Formula: C20H26N4O4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)CN2CCN(CC2)c2ccccc2O)cc1
InChI:   InChI=1/C20H26N4O4S/c1-22(2)29(27,28)17-9-7-16(8-10-17)21-20(26)15-23-11-13-24(14-12-23)18-5-3-4-6-19(18)25/h3-10,25H,11-15H2,1-2H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=170.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -2.90706  SlogP: 1.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550965  Sterimol/B1: 2.71016  Sterimol/B2: 3.5011  Sterimol/B3: 5.5249
  Sterimol/B4: 6.39604  Sterimol/L: 19.5925 
 
 Surface and Volume Properties
  Accessible surface: 696.747  Positive charged surface: 494.572  Negative charged surface: 202.175  Volume: 386
  Hydrophobic surface: 546.863  Hydrophilic surface: 149.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01404133
ENAMINE-ZINC03375812