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ENAMINE-ZINC05266933

 MMsINC code: MMs01605537
Type: Neutral
Formula: C18H25N4O3S+
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCCCn1cc[nH+]c1)c1ccc(cc1)C
InChI:   InChI=1/C18H24N4O3S/c1-15-5-7-16(8-6-15)26(24,25)22-12-2-4-17(22)18(23)20-9-3-11-21-13-10-19-14-21/h5-8,10,13-14,17H,2-4,9,11-12H2,1H3,(H,20,23)/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=22.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.489 g/mol  logS: -2.96726  SlogP: 1.23662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810974  Sterimol/B1: 2.12471  Sterimol/B2: 3.41681  Sterimol/B3: 5.34714
  Sterimol/B4: 8.07393  Sterimol/L: 18.0294 
 
 Surface and Volume Properties
  Accessible surface: 648.456  Positive charged surface: 482.676  Negative charged surface: 165.781  Volume: 359.125
  Hydrophobic surface: 455.669  Hydrophilic surface: 192.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01605538
ENAMINE-ZINC05266933