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CHEMSTAR-ZINC04144752

 MMsINC code: MMs01108610
Type: Neutral
Formula: C20H32N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(CCCC)CC)CCC
InChI:   InChI=1/C20H32N2O2S/c1-4-7-9-14(6-3)19(24)22-20-17(18(21)23)15-11-10-13(8-5-2)12-16(15)25-20/h13-14H,4-12H2,1-3H3,(H2,21,23)(H,22,24)/t13-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.554 g/mol  logS: -6.91035  SlogP: 4.90684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050025  Sterimol/B1: 2.6691  Sterimol/B2: 4.19039  Sterimol/B3: 5.81974
  Sterimol/B4: 7.39371  Sterimol/L: 20.1968 
 
 Surface and Volume Properties
  Accessible surface: 678.29  Positive charged surface: 485.924  Negative charged surface: 192.366  Volume: 374.375
  Hydrophobic surface: 494.608  Hydrophilic surface: 183.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.