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ENAMINE-ZINC03387803

 MMsINC code: MMs01411786
Type: Neutral
Formula: C21H21NO2S
SMILES:   S(Cc1c2c(oc1C(=O)NC1CCCc3c1cccc3)cccc2)C
InChI:   InChI=1/C21H21NO2S/c1-25-13-17-16-10-4-5-12-19(16)24-20(17)21(23)22-18-11-6-8-14-7-2-3-9-15(14)18/h2-5,7,9-10,12,18H,6,8,11,13H2,1H3,(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.47 g/mol  logS: -6.76346  SlogP: 5.46507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146272  Sterimol/B1: 2.01515  Sterimol/B2: 3.21598  Sterimol/B3: 6.3755
  Sterimol/B4: 9.8224  Sterimol/L: 15.8858 
 
 Surface and Volume Properties
  Accessible surface: 605.822  Positive charged surface: 374.441  Negative charged surface: 227.119  Volume: 343.25
  Hydrophobic surface: 538.627  Hydrophilic surface: 67.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.