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PUBCHEM-ZINC06626282

 MMsINC code: MMs03828367
Type: Neutral
Formula: C12H22N2O3S
SMILES:   S(CCC(NC(=O)N1CCCCC1)C(OC)=O)C
InChI:   InChI=1/C12H22N2O3S/c1-17-11(15)10(6-9-18-2)13-12(16)14-7-4-3-5-8-14/h10H,3-9H2,1-2H3,(H,13,16)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.385 g/mol  logS: -1.85431  SlogP: 1.4766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112401  Sterimol/B1: 1.9903  Sterimol/B2: 3.63576  Sterimol/B3: 3.98035
  Sterimol/B4: 10.4395  Sterimol/L: 13.211 
 
 Surface and Volume Properties
  Accessible surface: 536.189  Positive charged surface: 400.053  Negative charged surface: 136.136  Volume: 265.75
  Hydrophobic surface: 440.587  Hydrophilic surface: 95.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.