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CHEMDIV-ZINC06800263

 MMsINC code: MMs01028772
Type: Neutral
Formula: C19H26N4O4S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)NCCCN1CCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C19H26N4O4S/c1-15-4-6-16(7-5-15)17-14-18(22(2)28(25,26)21-17)19(24)20-8-3-9-23-10-12-27-13-11-23/h4-7,14H,3,8-13H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=77.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.507 g/mol  logS: -3.53836  SlogP: 0.69672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354717  Sterimol/B1: 2.02634  Sterimol/B2: 2.73797  Sterimol/B3: 4.59921
  Sterimol/B4: 11.5456  Sterimol/L: 17.9408 
 
 Surface and Volume Properties
  Accessible surface: 688.31  Positive charged surface: 473.617  Negative charged surface: 214.693  Volume: 375.625
  Hydrophobic surface: 550.273  Hydrophilic surface: 138.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs01028773
CHEMDIV-ZINC06800263