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CHEMBRIDGE-ZINC02983210

 MMsINC code: MMs00744981
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(CCC(NC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)C(O)=O)C
InChI:   InChI=1/C21H24N2O4S/c1-28-13-12-17(21(26)27)22-20(25)18(14-15-8-4-2-5-9-15)23-19(24)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,22,25)(H,23,24)(H,26,27)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -4.72244  SlogP: 2.35017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117018  Sterimol/B1: 2.36538  Sterimol/B2: 4.0008  Sterimol/B3: 6.45399
  Sterimol/B4: 7.63197  Sterimol/L: 17.0503 
 
 Surface and Volume Properties
  Accessible surface: 681.515  Positive charged surface: 384.001  Negative charged surface: 297.515  Volume: 381.5
  Hydrophobic surface: 503.791  Hydrophilic surface: 177.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00744982
CHEMBRIDGE-ZINC02983210