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NCID-ZINC02017805

 MMsINC code: MMs02377479
Type: Neutral
Formula: C21H23NO5S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(O)c(OC)c1
InChI:   InChI=1/C21H23NO5S/c1-11(23)22-15-7-5-12-9-17(26-2)20(25)21(27-3)19(12)13-6-8-18(28-4)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.483 g/mol  logS: -4.73708  SlogP: 2.99967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.253352  Sterimol/B1: 2.2586  Sterimol/B2: 3.27121  Sterimol/B3: 6.03096
  Sterimol/B4: 9.91576  Sterimol/L: 15.855 
 
 Surface and Volume Properties
  Accessible surface: 627.148  Positive charged surface: 417.837  Negative charged surface: 209.311  Volume: 367.5
  Hydrophobic surface: 454.521  Hydrophilic surface: 172.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.