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NIH-ZINC03006954

 MMsINC code: MMs02525523
Type: Neutral
Formula: C20H24N4O5S2
SMILES:   s1c2c(CCN(C2)C)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C20H24N4O5S2/c1-23-7-6-15-16(12-23)30-20(17(15)18(21)25)22-19(26)13-2-4-14(5-3-13)31(27,28)24-8-10-29-11-9-24/h2-5H,6-12H2,1H3,(H2,21,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=103.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.567 g/mol  logS: -3.98528  SlogP: 1.37447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306778  Sterimol/B1: 3.10571  Sterimol/B2: 3.23736  Sterimol/B3: 4.4237
  Sterimol/B4: 6.67783  Sterimol/L: 21.1935 
 
 Surface and Volume Properties
  Accessible surface: 706.548  Positive charged surface: 483.502  Negative charged surface: 223.047  Volume: 400.5
  Hydrophobic surface: 504.252  Hydrophilic surface: 202.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules


MMs02525524
NIH-ZINC03006954