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CHEMDIV-ZINC07007071

 MMsINC code: MMs01071829
Type: Neutral
Formula: C13H21N3O5S
SMILES:   S(=O)(=O)(NCCN1CCOCC1)c1cc(n(c1)C)C(OC)=O
InChI:   InChI=1/C13H21N3O5S/c1-15-10-11(9-12(15)13(17)20-2)22(18,19)14-3-4-16-5-7-21-8-6-16/h9-10,14H,3-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=55.7735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.393 g/mol  logS: -0.28411  SlogP: -0.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900719  Sterimol/B1: 2.38076  Sterimol/B2: 4.90022  Sterimol/B3: 5.70655
  Sterimol/B4: 6.15408  Sterimol/L: 15.5246 
 
 Surface and Volume Properties
  Accessible surface: 574.234  Positive charged surface: 439.558  Negative charged surface: 134.676  Volume: 294.25
  Hydrophobic surface: 416.155  Hydrophilic surface: 158.079
 
 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: 1
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Ions/Tautomers related molecules


MMs01071830
CHEMDIV-ZINC07007071