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NCID-ZINC05812540

 MMsINC code: MMs02501641
Type: Neutral
Formula: C21H23NO4S3
SMILES:   S1CC(N(C(=O)CC2CC=CCC2CC(Sc2ccccc2)=O)C1=S)C(OC)=O
InChI:   InChI=1/C21H23NO4S3/c1-26-20(25)17-13-28-21(27)22(17)18(23)11-14-7-5-6-8-15(14)12-19(24)29-16-9-3-2-4-10-16/h2-6,9-10,14-15,17H,7-8,11-13H2,1H3/t14-,15+,17+/m1/s1

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Potential Energy
Epot(MMFF94)=133.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.616 g/mol  logS: -7.06751  SlogP: 4.0698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498941  Sterimol/B1: 2.53751  Sterimol/B2: 4.54979  Sterimol/B3: 5.45993
  Sterimol/B4: 7.00781  Sterimol/L: 19.9905 
 
 Surface and Volume Properties
  Accessible surface: 693.383  Positive charged surface: 402.065  Negative charged surface: 291.318  Volume: 397.375
  Hydrophobic surface: 473.732  Hydrophilic surface: 219.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.