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CHEMBLOCK-ZINC02867349

 MMsINC code: MMs00533955
Type: Neutral
Formula: C17H21NO4S
SMILES:   S(CCC(NC(=O)c1ccc(cc1)C#CC(O)(C)C)C(O)=O)C
InChI:   InChI=1/C17H21NO4S/c1-17(2,22)10-8-12-4-6-13(7-5-12)15(19)18-14(16(20)21)9-11-23-3/h4-7,14,22H,9,11H2,1-3H3,(H,18,19)(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.424 g/mol  logS: -4.07418  SlogP: 1.74511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514639  Sterimol/B1: 2.3855  Sterimol/B2: 5.11196  Sterimol/B3: 5.27048
  Sterimol/B4: 6.19014  Sterimol/L: 17.2441 
 
 Surface and Volume Properties
  Accessible surface: 645.418  Positive charged surface: 373.704  Negative charged surface: 271.713  Volume: 323.875
  Hydrophobic surface: 401.13  Hydrophilic surface: 244.288
 
 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


MMs00533956
CHEMBLOCK-ZINC02867349