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IFLAB-ZINC04357604

 MMsINC code: MMs02046843
Type: Neutral
Formula: C17H25N3O6S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCO)c1cc(ccc1C)C
InChI:   InChI=1/C17H25N3O6S/c1-12-4-5-13(2)14(10-12)27(24,25)20-7-3-9-26-15(20)11-19-17(23)16(22)18-6-8-21/h4-5,10,15,21H,3,6-9,11H2,1-2H3,(H,18,22)(H,19,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=103.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.468 g/mol  logS: -2.44941  SlogP: -0.73476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898229  Sterimol/B1: 2.4556  Sterimol/B2: 3.22882  Sterimol/B3: 4.91577
  Sterimol/B4: 10.8084  Sterimol/L: 16.0155 
 
 Surface and Volume Properties
  Accessible surface: 629.606  Positive charged surface: 441.047  Negative charged surface: 188.56  Volume: 353.5
  Hydrophobic surface: 459.392  Hydrophilic surface: 170.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.