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CHEMBLOCK-ZINC04698001

 MMsINC code: MMs00570523
Type: Neutral
Formula: C20H25NO4S
SMILES:   S(CCC(NC(=O)c1ccc(cc1)C#CC1(O)CCCCC1)C(O)=O)C
InChI:   InChI=1/C20H25NO4S/c1-26-14-10-17(19(23)24)21-18(22)16-7-5-15(6-8-16)9-13-20(25)11-3-2-4-12-20/h5-8,17,25H,2-4,10-12,14H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.489 g/mol  logS: -4.8909  SlogP: 2.66941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523219  Sterimol/B1: 2.42042  Sterimol/B2: 3.1163  Sterimol/B3: 4.41392
  Sterimol/B4: 8.97155  Sterimol/L: 17.2448 
 
 Surface and Volume Properties
  Accessible surface: 688.165  Positive charged surface: 423.614  Negative charged surface: 264.551  Volume: 362.625
  Hydrophobic surface: 485.051  Hydrophilic surface: 203.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00570524
CHEMBLOCK-ZINC04698001