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COMGENEX-ZINC06688281

 MMsINC code: MMs01183197
Type: Tautomer
Formula: C13H17NO3S2
SMILES:   S1CC(=O)N(C(CC(C)C)C(O)=O)C1c1sccc1
InChI:   InChI=1/C13H17NO3S2/c1-8(2)6-9(13(16)17)14-11(15)7-19-12(14)10-4-3-5-18-10/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,17)/t9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.415 g/mol  logS: -3.8084  SlogP: 2.9169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.389829  Sterimol/B1: 2.09824  Sterimol/B2: 3.4912  Sterimol/B3: 6.06928
  Sterimol/B4: 7.89073  Sterimol/L: 12.0158 
 
 Surface and Volume Properties
  Accessible surface: 482.517  Positive charged surface: 271.027  Negative charged surface: 211.489  Volume: 268.375
  Hydrophobic surface: 312.678  Hydrophilic surface: 169.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01183196
COMGENEX-ZINC06688281