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CHEMBLOCK-ZINC04548854

 MMsINC code: MMs00556352
Type: Ionized
Formula: C21H18NO3S-
SMILES:   S1CC(NC1c1ccc(OCc2c3c(ccc2)cccc3)cc1)C(=O)[O-]
InChI:   InChI=1/C21H19NO3S/c23-21(24)19-13-26-20(22-19)15-8-10-17(11-9-15)25-12-16-6-3-5-14-4-1-2-7-18(14)16/h1-11,19-20,22H,12-13H2,(H,23,24)/p-1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -6.09928  SlogP: 3.2342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205797  Sterimol/B1: 2.96219  Sterimol/B2: 3.98307  Sterimol/B3: 4.12619
  Sterimol/B4: 7.19351  Sterimol/L: 18.8118 
 
 Surface and Volume Properties
  Accessible surface: 626.792  Positive charged surface: 327.915  Negative charged surface: 288.82  Volume: 344.5
  Hydrophobic surface: 477.418  Hydrophilic surface: 149.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00556351
CHEMBLOCK-ZINC04548854