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PUBCHEM-ZINC00321017

 MMsINC code: MMs02653317
Type: Neutral
Formula: C12H20N2O2S
SMILES:   S1CC(N(C1)C(=O)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C12H20N2O2S/c1-9(15)14-8-17-7-11(14)12(16)13-10-5-3-2-4-6-10/h10-11H,2-8H2,1H3,(H,13,16)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.37 g/mol  logS: -2.15441  SlogP: 1.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087817  Sterimol/B1: 2.50399  Sterimol/B2: 2.98129  Sterimol/B3: 3.86032
  Sterimol/B4: 6.77015  Sterimol/L: 13.5605 
 
 Surface and Volume Properties
  Accessible surface: 480.262  Positive charged surface: 339.757  Negative charged surface: 140.505  Volume: 245.75
  Hydrophobic surface: 371.846  Hydrophilic surface: 108.416
 
 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.