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ENAMINE-ZINC03571982

 MMsINC code: MMs01514207
Type: Tautomer
Formula: C22H26N4O3S2
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCN(S(=O)(=O)c2ccc(cc2)C)CC1
InChI:   InChI=1/C22H26N4O3S2/c1-15-6-8-16(9-7-15)31(28,29)26-12-10-25(11-13-26)14-19-23-21(27)20-17-4-2-3-5-18(17)30-22(20)24-19/h6-9H,2-5,10-14H2,1H3,(H,23,24,27)

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Potential Energy
Epot(MMFF94)=91.1771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.607 g/mol  logS: -5.47382  SlogP: 2.71516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381199  Sterimol/B1: 2.40851  Sterimol/B2: 2.54087  Sterimol/B3: 5.38578
  Sterimol/B4: 8.6119  Sterimol/L: 19.9252 
 
 Surface and Volume Properties
  Accessible surface: 703.349  Positive charged surface: 463.891  Negative charged surface: 239.458  Volume: 413.625
  Hydrophobic surface: 576.241  Hydrophilic surface: 127.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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MMs01514206
ENAMINE-ZINC03571982