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CHEMDIV-ZINC06941804

 MMsINC code: MMs01066361
Type: Neutral
Formula: C19H36N4O4S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)N1CC(CCC1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C19H36N4O4S/c1-16-12-17(2)14-23(13-16)28(25,26)22-6-3-4-18(15-22)19(24)20-5-7-21-8-10-27-11-9-21/h16-18H,3-15H2,1-2H3,(H,20,24)/t16-,17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=33.7148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.587 g/mol  logS: -1.07594  SlogP: 0.3695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519357  Sterimol/B1: 2.32934  Sterimol/B2: 4.5234  Sterimol/B3: 5.24561
  Sterimol/B4: 6.28252  Sterimol/L: 20.4726 
 
 Surface and Volume Properties
  Accessible surface: 682.409  Positive charged surface: 543.059  Negative charged surface: 139.351  Volume: 397.25
  Hydrophobic surface: 543.153  Hydrophilic surface: 139.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01066362
CHEMDIV-ZINC06941804