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IFLAB-ZINC04569311

 MMsINC code: MMs02059700
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)c1cc(C)c(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H26N2O3S/c1-15-6-10-20(11-7-15)27(25,26)23-12-4-5-19(23)14-22-21(24)18-9-8-16(2)17(3)13-18/h6-11,13,19H,4-5,12,14H2,1-3H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -5.21305  SlogP: 3.19496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823102  Sterimol/B1: 2.85127  Sterimol/B2: 3.73724  Sterimol/B3: 4.86099
  Sterimol/B4: 5.88334  Sterimol/L: 19.4277 
 
 Surface and Volume Properties
  Accessible surface: 653.205  Positive charged surface: 390.164  Negative charged surface: 263.041  Volume: 375.5
  Hydrophobic surface: 573.108  Hydrophilic surface: 80.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.