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IBS-ZINC02120000

 MMsINC code: MMs01789952
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C21H22N2O4S/c1-12(13-7-5-4-6-8-13)22-19(24)15-11-28-21-14-9-10-16(26-2)18(27-3)17(14)20(25)23(15)21/h4-10,12,15,21H,11H2,1-3H3,(H,22,24)/t12-,15+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -4.93731  SlogP: 3.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547245  Sterimol/B1: 2.33286  Sterimol/B2: 2.9534  Sterimol/B3: 5.47356
  Sterimol/B4: 7.58554  Sterimol/L: 20.2499 
 
 Surface and Volume Properties
  Accessible surface: 667.291  Positive charged surface: 433.997  Negative charged surface: 233.294  Volume: 368.5
  Hydrophobic surface: 533.836  Hydrophilic surface: 133.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.