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AURORAFEINCHEMIE-ZINC03417087

 MMsINC code: MMs00456244
Type: Neutral
Formula: C14H20N2O2S
SMILES:   s1cccc1C(=O)N1CCCC1C(=O)NCC(C)C
InChI:   InChI=1/C14H20N2O2S/c1-10(2)9-15-13(17)11-5-3-7-16(11)14(18)12-6-4-8-19-12/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,15,17)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.392 g/mol  logS: -2.68739  SlogP: 2.1249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556478  Sterimol/B1: 2.55226  Sterimol/B2: 3.82051  Sterimol/B3: 4.26717
  Sterimol/B4: 6.27209  Sterimol/L: 16.3059 
 
 Surface and Volume Properties
  Accessible surface: 519.198  Positive charged surface: 334.987  Negative charged surface: 184.212  Volume: 273.625
  Hydrophobic surface: 427.578  Hydrophilic surface: 91.62
 
 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.