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NCID-ZINC01645326

 MMsINC code: MMs02286219
Type: Neutral
Formula: C12H14N2O2S
SMILES:   S1CCC(=O)N2CCNc3cc(OC)cc1c23
InChI:   InChI=1/C12H14N2O2S/c1-16-8-6-9-12-10(7-8)17-5-2-11(15)14(12)4-3-13-9/h6-7,13H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.322 g/mol  logS: -2.52882  SlogP: 1.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568458  Sterimol/B1: 3.043  Sterimol/B2: 3.08778  Sterimol/B3: 4.94535
  Sterimol/B4: 5.4531  Sterimol/L: 12.5522 
 
 Surface and Volume Properties
  Accessible surface: 432.213  Positive charged surface: 328.421  Negative charged surface: 103.793  Volume: 224.5
  Hydrophobic surface: 326.386  Hydrophilic surface: 105.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.