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PUBCHEM-ZINC06521938

 MMsINC code: MMs03780333
Type: Neutral
Formula: C21H22N2O3S
SMILES:   S(C=1N(OCCc2ccccc2)C(=O)NC(=O)C=1C)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H22N2O3S/c1-14-11-15(2)13-18(12-14)27-20-16(3)19(24)22-21(25)23(20)26-10-9-17-7-5-4-6-8-17/h4-8,11-13H,9-10H2,1-3H3,(H,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -6.52628  SlogP: 4.35311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202583  Sterimol/B1: 2.34244  Sterimol/B2: 5.76754  Sterimol/B3: 7.02195
  Sterimol/B4: 7.54621  Sterimol/L: 15.3113 
 
 Surface and Volume Properties
  Accessible surface: 645.372  Positive charged surface: 374.452  Negative charged surface: 270.92  Volume: 367
  Hydrophobic surface: 512.136  Hydrophilic surface: 133.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.