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PUBCHEM-ZINC02015000

 MMsINC code: MMs02851473
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.471 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: 0.26412  Sterimol/B1: 2.12131  Sterimol/B2: 2.3901  Sterimol/B3: 6.38683
  Sterimol/B4: 8.34546  Sterimol/L: 12.9227 
 
 Surface and Volume Properties
  Accessible surface: 533.513  Positive charged surface: 342.145  Negative charged surface: 191.368  Volume: 310.5
  Hydrophobic surface: 442.699  Hydrophilic surface: 90.814
 
 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


MMs02851474
PUBCHEM-ZINC02015000