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CHEMDIV-ZINC01195400

 MMsINC code: MMs00863952
Type: Neutral
Formula: C22H29N3O4S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N(CCC)CCC)cc1
InChI:   InChI=1/C22H29N3O4S2/c1-3-13-25(14-4-2)31(28,29)16-11-9-15(10-12-16)21(27)24-22-19(20(23)26)17-7-5-6-8-18(17)30-22/h9-12H,3-8,13-14H2,1-2H3,(H2,23,26)(H,24,27)

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Potential Energy
Epot(MMFF94)=64.2113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.623 g/mol  logS: -5.63233  SlogP: 3.78874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457932  Sterimol/B1: 2.15006  Sterimol/B2: 2.17547  Sterimol/B3: 5.90861
  Sterimol/B4: 7.8926  Sterimol/L: 21.1067 
 
 Surface and Volume Properties
  Accessible surface: 737.797  Positive charged surface: 469.35  Negative charged surface: 268.447  Volume: 425.75
  Hydrophobic surface: 516.221  Hydrophilic surface: 221.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.