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PUBCHEM-ZINC02015001

 MMsINC code: MMs02851475
Type: Neutral
Formula: C18H21NO3S
SMILES:   S1(=O)(=O)c2c(cccc2)C(O)c2c(cccc2)C1CCN(C)C
InChI:   InChI=1/C18H21NO3S/c1-19(2)12-11-17-13-7-3-4-8-14(13)18(20)15-9-5-6-10-16(15)23(17,21)22/h3-10,17-18,20H,11-12H2,1-2H3/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -3.28655  SlogP: 2.7394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251661  Sterimol/B1: 2.15467  Sterimol/B2: 3.48056  Sterimol/B3: 5.11975
  Sterimol/B4: 9.36972  Sterimol/L: 12.9586 
 
 Surface and Volume Properties
  Accessible surface: 536.316  Positive charged surface: 344.047  Negative charged surface: 192.269  Volume: 309.75
  Hydrophobic surface: 448.131  Hydrophilic surface: 88.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02851476
PUBCHEM-ZINC02015001