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PUBCHEM-ZINC00322417

 MMsINC code: MMs02653809
Type: Neutral
Formula: C12H18N2O3S
SMILES:   s1cc(nc1CN(C(=O)CC)CCC)C(OC)=O
InChI:   InChI=1/C12H18N2O3S/c1-4-6-14(11(15)5-2)7-10-13-9(8-18-10)12(16)17-3/h8H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -1.39923  SlogP: 2.3447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675746  Sterimol/B1: 2.52613  Sterimol/B2: 3.60745  Sterimol/B3: 4.15223
  Sterimol/B4: 7.06659  Sterimol/L: 15.1865 
 
 Surface and Volume Properties
  Accessible surface: 514.149  Positive charged surface: 348.664  Negative charged surface: 165.486  Volume: 257.375
  Hydrophobic surface: 387.602  Hydrophilic surface: 126.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.