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ENAMINE-ZINC02659376

 MMsINC code: MMs01281139
Type: Neutral
Formula: C22H27N4O3S2+
SMILES:   s1c2CCCc2c2c1nc(nc2NS(=O)(=O)c1cc(C)c(cc1)C)C[NH+]1CCOCC1
InChI:   InChI=1/C22H26N4O3S2/c1-14-6-7-16(12-15(14)2)31(27,28)25-21-20-17-4-3-5-18(17)30-22(20)24-19(23-21)13-26-8-10-29-11-9-26/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,23,24,25)/p+1

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Potential Energy
Epot(MMFF94)=64.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.615 g/mol  logS: -6.01756  SlogP: 2.27908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137921  Sterimol/B1: 3.65641  Sterimol/B2: 4.1901  Sterimol/B3: 5.21285
  Sterimol/B4: 7.07628  Sterimol/L: 15.8125 
 
 Surface and Volume Properties
  Accessible surface: 649.661  Positive charged surface: 425.156  Negative charged surface: 218.727  Volume: 417.125
  Hydrophobic surface: 520.058  Hydrophilic surface: 129.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs01281140
ENAMINE-ZINC02659376