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PUBCHEM-ZINC00171118

 MMsINC code: MMs02636225
Type: Neutral
Formula: C12H20N2O2S
SMILES:   S=C(NC1CCCCC1)N1CCCC1C(O)=O
InChI:   InChI=1/C12H20N2O2S/c15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,17)(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=40.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.37 g/mol  logS: -2.97128  SlogP: 1.7426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100111  Sterimol/B1: 3.47378  Sterimol/B2: 3.9361  Sterimol/B3: 3.94576
  Sterimol/B4: 4.69675  Sterimol/L: 13.6314 
 
 Surface and Volume Properties
  Accessible surface: 472.447  Positive charged surface: 339.871  Negative charged surface: 132.576  Volume: 247.375
  Hydrophobic surface: 345.686  Hydrophilic surface: 126.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02636226
PUBCHEM-ZINC00171118