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ENAMINE-ZINC02641660

 MMsINC code: MMs01269452
Type: Neutral
Formula: C20H25N4O3S+
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N1CCN(CC1)c1[nH+]cccc1
InChI:   InChI=1/C20H24N4O3S/c25-20(23-15-13-22(14-16-23)19-5-1-2-10-21-19)17-6-8-18(9-7-17)28(26,27)24-11-3-4-12-24/h1-2,5-10H,3-4,11-16H2/p+1

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Potential Energy
Epot(MMFF94)=77.4016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -2.79028  SlogP: 1.2476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741123  Sterimol/B1: 2.42783  Sterimol/B2: 3.07803  Sterimol/B3: 4.23918
  Sterimol/B4: 8.37752  Sterimol/L: 17.0476 
 
 Surface and Volume Properties
  Accessible surface: 652.735  Positive charged surface: 451.188  Negative charged surface: 201.547  Volume: 376.125
  Hydrophobic surface: 502.519  Hydrophilic surface: 150.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01269453
ENAMINE-ZINC02641660