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PUBCHEM-ZINC05916682

 MMsINC code: MMs03442760
Type: Neutral
Formula: C21H26N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)\C=C\c1sccc1)C(CC)(C)C
InChI:   InChI=1/C21H26N2O2S2/c1-4-21(2,3)13-7-9-15-16(12-13)27-20(18(15)19(22)25)23-17(24)10-8-14-6-5-11-26-14/h5-6,8,10-11,13H,4,7,9,12H2,1-3H3,(H2,22,25)(H,23,24)/b10-8+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=94.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.583 g/mol  logS: -7.5494  SlogP: 5.10144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249447  Sterimol/B1: 2.46906  Sterimol/B2: 3.0059  Sterimol/B3: 3.78873
  Sterimol/B4: 8.64817  Sterimol/L: 20.5359 
 
 Surface and Volume Properties
  Accessible surface: 665.845  Positive charged surface: 372.799  Negative charged surface: 293.047  Volume: 381.375
  Hydrophobic surface: 480.379  Hydrophilic surface: 185.466
 
 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.