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PUBCHEM-ZINC05917551

 MMsINC code: MMs03443049
Type: Neutral
Formula: C15H22N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)C(CC)CC
InChI:   InChI=1/C15H22N2O2S/c1-3-9(4-2)14(19)17-15-12(13(16)18)10-7-5-6-8-11(10)20-15/h9H,3-8H2,1-2H3,(H2,16,18)(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -4.33425  SlogP: 3.10044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783827  Sterimol/B1: 2.54444  Sterimol/B2: 4.30731  Sterimol/B3: 5.25944
  Sterimol/B4: 5.47132  Sterimol/L: 15.4363 
 
 Surface and Volume Properties
  Accessible surface: 540.305  Positive charged surface: 375.045  Negative charged surface: 165.26  Volume: 285.625
  Hydrophobic surface: 380.756  Hydrophilic surface: 159.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.