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ENAMINE-ZINC03572113

 MMsINC code: MMs01514337
Type: Tautomer
Formula: C23H28N4O3S2
SMILES:   s1c2CCCc2c2c1N=C(NC2=O)CN1CCN(S(=O)(=O)c2ccc(cc2)C(C)C)CC1
InChI:   InChI=1/C23H28N4O3S2/c1-15(2)16-6-8-17(9-7-16)32(29,30)27-12-10-26(11-13-27)14-20-24-22(28)21-18-4-3-5-19(18)31-23(21)25-20/h6-9,15H,3-5,10-14H2,1-2H3,(H,24,25,28)

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Potential Energy
Epot(MMFF94)=116.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.634 g/mol  logS: -5.98904  SlogP: 3.14004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441439  Sterimol/B1: 3.76133  Sterimol/B2: 4.02586  Sterimol/B3: 4.66477
  Sterimol/B4: 7.2316  Sterimol/L: 20.5678 
 
 Surface and Volume Properties
  Accessible surface: 741.343  Positive charged surface: 496.183  Negative charged surface: 245.16  Volume: 429.875
  Hydrophobic surface: 569.852  Hydrophilic surface: 171.491
 
 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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MMs01514336
ENAMINE-ZINC03572113