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PUBCHEM-ZINC05466713

 MMsINC code: MMs03277970
Type: Neutral
Formula: C21H34N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(CCCC)CC)C(C)(C)C
InChI:   InChI=1/C21H34N2O2S/c1-6-8-9-13(7-2)19(25)23-20-17(18(22)24)15-11-10-14(21(3,4)5)12-16(15)26-20/h13-14H,6-12H2,1-5H3,(H2,22,24)(H,23,25)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=83.6844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.581 g/mol  logS: -7.42557  SlogP: 5.15284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562911  Sterimol/B1: 2.59831  Sterimol/B2: 3.65046  Sterimol/B3: 5.94145
  Sterimol/B4: 7.05052  Sterimol/L: 20.0776 
 
 Surface and Volume Properties
  Accessible surface: 678.856  Positive charged surface: 469.463  Negative charged surface: 209.393  Volume: 388.25
  Hydrophobic surface: 467.452  Hydrophilic surface: 211.404
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.