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CHEMBRIDGE-ZINC01113430

 MMsINC code: MMs00662525
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S1CCC(NC(=O)C2=CC3=C(N(C2=O)c2ccc(cc2)C)CCCC3=O)C1=O
InChI:   InChI=1/C21H20N2O4S/c1-12-5-7-13(8-6-12)23-17-3-2-4-18(24)14(17)11-15(20(23)26)19(25)22-16-9-10-28-21(16)27/h5-8,11,16H,2-4,9-10H2,1H3,(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.54828  SlogP: 2.42342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0716805  Sterimol/B1: 2.33476  Sterimol/B2: 3.68789  Sterimol/B3: 4.02089
  Sterimol/B4: 11.2739  Sterimol/L: 15.1923 
 
 Surface and Volume Properties
  Accessible surface: 634.693  Positive charged surface: 373.074  Negative charged surface: 261.619  Volume: 356.25
  Hydrophobic surface: 452.815  Hydrophilic surface: 181.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.