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AURORAFEINCHEMIE-ZINC04081205

 MMsINC code: MMs00466907
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S1C2N(C(C(=O)NCCc3ccccc3)C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C21H22N2O2S/c1-21(2)17(18(24)22-13-12-14-8-4-3-5-9-14)23-19(25)15-10-6-7-11-16(15)20(23)26-21/h3-11,17,20H,12-13H2,1-2H3,(H,22,24)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.22523  SlogP: 3.48937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577263  Sterimol/B1: 2.32993  Sterimol/B2: 2.84425  Sterimol/B3: 4.41196
  Sterimol/B4: 8.56869  Sterimol/L: 18.6601 
 
 Surface and Volume Properties
  Accessible surface: 625.401  Positive charged surface: 358.748  Negative charged surface: 266.653  Volume: 352.25
  Hydrophobic surface: 503.356  Hydrophilic surface: 122.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.