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ENAMINE-ZINC03375812

 MMsINC code: MMs01404133
Type: Ionized
Formula: C20H27N4O4S+
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)C[NH+]2CCN(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)/p+1

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Potential Energy
Epot(MMFF94)=104.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.526 g/mol  logS: -2.88267  SlogP: -0.0139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487363  Sterimol/B1: 2.72898  Sterimol/B2: 3.21731  Sterimol/B3: 4.85105
  Sterimol/B4: 6.21099  Sterimol/L: 20.7817 
 
 Surface and Volume Properties
  Accessible surface: 693.354  Positive charged surface: 490.322  Negative charged surface: 203.032  Volume: 392.875
  Hydrophobic surface: 524.637  Hydrophilic surface: 168.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs01404132
ENAMINE-ZINC03375812