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PUBCHEM-ZINC05901985

 MMsINC code: MMs03436522
Type: Neutral
Formula: C22H34N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CCC1CCCCC1)C(C)(C)C
InChI:   InChI=1/C22H34N2O2S/c1-22(2,3)15-10-11-16-17(13-15)27-21(19(16)20(23)26)24-18(25)12-9-14-7-5-4-6-8-14/h14-15H,4-13H2,1-3H3,(H2,23,26)(H,24,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=81.3483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.592 g/mol  logS: -8.1522  SlogP: 5.29694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313667  Sterimol/B1: 1.97828  Sterimol/B2: 3.20835  Sterimol/B3: 4.75937
  Sterimol/B4: 7.57058  Sterimol/L: 20.8967 
 
 Surface and Volume Properties
  Accessible surface: 685.694  Positive charged surface: 492.053  Negative charged surface: 193.641  Volume: 394.5
  Hydrophobic surface: 504.675  Hydrophilic surface: 181.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.