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ENAMINE-ZINC03215655

 MMsINC code: MMs01309743
Type: Ionized
Formula: C22H30N3O4S+
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC(C([NH+]1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C22H29N3O4S/c1-17(21(18-8-5-4-6-9-18)25-12-14-29-15-13-25)23-22(26)19-10-7-11-20(16-19)30(27,28)24(2)3/h4-11,16-17,21H,12-15H2,1-3H3,(H,23,26)/p+1/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.565 g/mol  logS: -3.70466  SlogP: 0.8071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171542  Sterimol/B1: 2.22835  Sterimol/B2: 4.6594  Sterimol/B3: 6.72195
  Sterimol/B4: 7.05398  Sterimol/L: 15.4824 
 
 Surface and Volume Properties
  Accessible surface: 690.148  Positive charged surface: 484.358  Negative charged surface: 205.79  Volume: 416.625
  Hydrophobic surface: 573.725  Hydrophilic surface: 116.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01309742
ENAMINE-ZINC03215655