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ENAMINE-ZINC05062510

 MMsINC code: MMs01581151
Type: Neutral
Formula: C21H27N4O3S+
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N1CCN(CC1)c1[nH+]cccc1
InChI:   InChI=1/C21H26N4O3S/c26-21(24-15-13-23(14-16-24)20-9-2-3-10-22-20)18-7-6-8-19(17-18)29(27,28)25-11-4-1-5-12-25/h2-3,6-10,17H,1,4-5,11-16H2/p+1

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Potential Energy
Epot(MMFF94)=72.1101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -2.99205  SlogP: 1.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662049  Sterimol/B1: 3.92421  Sterimol/B2: 4.30838  Sterimol/B3: 4.47512
  Sterimol/B4: 5.53257  Sterimol/L: 19.2741 
 
 Surface and Volume Properties
  Accessible surface: 660.678  Positive charged surface: 471.826  Negative charged surface: 188.852  Volume: 394.875
  Hydrophobic surface: 519.516  Hydrophilic surface: 141.162
 
 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


MMs01581152
ENAMINE-ZINC05062510