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ENAMINE-ZINC03539105

 MMsINC code: MMs01497915
Type: Tautomer
Formula: C23H28N4O3S2
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCN(S(=O)(=O)c2cc(ccc2C)C)CC1
InChI:   InChI=1/C23H28N4O3S2/c1-15-7-8-16(2)19(13-15)32(29,30)27-11-9-26(10-12-27)14-20-24-22(28)21-17-5-3-4-6-18(17)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)=121.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.634 g/mol  logS: -5.63429  SlogP: 3.02358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749171  Sterimol/B1: 3.75207  Sterimol/B2: 4.0419  Sterimol/B3: 5.53004
  Sterimol/B4: 5.68854  Sterimol/L: 20.5831 
 
 Surface and Volume Properties
  Accessible surface: 700.512  Positive charged surface: 460.529  Negative charged surface: 239.983  Volume: 423.25
  Hydrophobic surface: 572.748  Hydrophilic surface: 127.764
 
 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:


MMs01497914
ENAMINE-ZINC03539105