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PUBCHEM-ZINC06424920

 MMsINC code: MMs03724538
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(C=1N(CC=2CC(CC=2)CO)C(=O)NC(=O)C=1CC)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H26N2O3S/c1-4-18-19(25)22-21(26)23(11-15-5-6-16(10-15)12-24)20(18)27-17-8-13(2)7-14(3)9-17/h5,7-9,16,24H,4,6,10-12H2,1-3H3,(H,22,25,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=41.2273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -5.25945  SlogP: 3.89764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245941  Sterimol/B1: 2.32994  Sterimol/B2: 2.55013  Sterimol/B3: 6.96641
  Sterimol/B4: 9.20557  Sterimol/L: 15.5854 
 
 Surface and Volume Properties
  Accessible surface: 645.17  Positive charged surface: 427.29  Negative charged surface: 217.88  Volume: 372
  Hydrophobic surface: 449.834  Hydrophilic surface: 195.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.