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CHEMBLOCK-ZINC04744120

 MMsINC code: MMs00575812
Type: Neutral
Formula: C19H23NOS
SMILES:   s1cccc1C(=O)NCC(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C19H23NOS/c21-19(18-12-7-13-22-18)20-14-17(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1,3-4,7-9,12-13,16-17H,2,5-6,10-11,14H2,(H,20,21)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.465 g/mol  logS: -5.84288  SlogP: 4.842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972002  Sterimol/B1: 2.5269  Sterimol/B2: 3.52579  Sterimol/B3: 4.06323
  Sterimol/B4: 8.8685  Sterimol/L: 16.1124 
 
 Surface and Volume Properties
  Accessible surface: 572.375  Positive charged surface: 343.56  Negative charged surface: 228.814  Volume: 319.375
  Hydrophobic surface: 531.133  Hydrophilic surface: 41.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.