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ENAMINE-ZINC03539325

 MMsINC code: MMs01498291
Type: Tautomer
Formula: C23H28N4O3S2
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCN(S(=O)(=O)c2cc(C)c(cc2)C)CC1
InChI:   InChI=1/C23H28N4O3S2/c1-15-7-8-17(13-16(15)2)32(29,30)27-11-9-26(10-12-27)14-20-24-22(28)21-18-5-3-4-6-19(18)31-23(21)25-20/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,24,25,28)

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Potential Energy
Epot(MMFF94)=101.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.634 g/mol  logS: -5.94774  SlogP: 3.02358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915431  Sterimol/B1: 2.10219  Sterimol/B2: 2.96869  Sterimol/B3: 6.54064
  Sterimol/B4: 7.54772  Sterimol/L: 20.0042 
 
 Surface and Volume Properties
  Accessible surface: 718.582  Positive charged surface: 477.981  Negative charged surface: 240.601  Volume: 429
  Hydrophobic surface: 588.09  Hydrophilic surface: 130.492
 
 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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Parent related molecule:


MMs01498290
ENAMINE-ZINC03539325