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CHEMDIV-ZINC00427038

 MMsINC code: MMs00851984
Type: Neutral
Formula: C17H24N2O2S
SMILES:   s1cccc1CN1C(CCC1=O)(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C17H24N2O2S/c1-17(16(21)18-13-6-3-2-4-7-13)10-9-15(20)19(17)12-14-8-5-11-22-14/h5,8,11,13H,2-4,6-7,9-10,12H2,1H3,(H,18,21)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.457 g/mol  logS: -3.43514  SlogP: 3.3445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139388  Sterimol/B1: 2.37916  Sterimol/B2: 4.26136  Sterimol/B3: 4.806
  Sterimol/B4: 6.31983  Sterimol/L: 15.6779 
 
 Surface and Volume Properties
  Accessible surface: 543.454  Positive charged surface: 346.133  Negative charged surface: 197.32  Volume: 315
  Hydrophobic surface: 478.084  Hydrophilic surface: 65.37
 
 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.