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PUBCHEM-ZINC06293295

 MMsINC code: MMs03660817
Type: Neutral
Formula: C11H18N2O3S
SMILES:   S1CC2NC(=O)NC2C1CCCCCC(O)=O
InChI:   InChI=1/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=27.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.342 g/mol  logS: -1.89218  SlogP: 1.1869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384409  Sterimol/B1: 2.25765  Sterimol/B2: 2.66407  Sterimol/B3: 3.18075
  Sterimol/B4: 6.14554  Sterimol/L: 16.5047 
 
 Surface and Volume Properties
  Accessible surface: 484.846  Positive charged surface: 339.483  Negative charged surface: 145.363  Volume: 234.125
  Hydrophobic surface: 236.439  Hydrophilic surface: 248.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03660818
PUBCHEM-ZINC06293295