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PUBCHEM-ZINC05632984

 MMsINC code: MMs03330270
Type: Ionized
Formula: C17H25N2O4S-
SMILES:   s1cccc1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C17H26N2O4S/c1-10(2)8-12(18-16(21)14-6-5-7-24-14)15(20)19-13(17(22)23)9-11(3)4/h5-7,10-13H,8-9H2,1-4H3,(H,18,21)(H,19,20)(H,22,23)/p-1/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.463 g/mol  logS: -4.88538  SlogP: 1.1734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174507  Sterimol/B1: 2.18344  Sterimol/B2: 4.49177  Sterimol/B3: 5.15774
  Sterimol/B4: 8.07264  Sterimol/L: 16.1132 
 
 Surface and Volume Properties
  Accessible surface: 608.386  Positive charged surface: 333.607  Negative charged surface: 274.779  Volume: 343.125
  Hydrophobic surface: 404.58  Hydrophilic surface: 203.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03330269
PUBCHEM-ZINC05632984