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PUBCHEM-ZINC02583578

 MMsINC code: MMs02904416
Type: Neutral
Formula: C15H20N2O4S
SMILES:   S1C(C)(C)C(NC1CNC(=O)COc1ccccc1)C(O)=O
InChI:   InChI=1/C15H20N2O4S/c1-15(2)13(14(19)20)17-12(22-15)8-16-11(18)9-21-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.401 g/mol  logS: -3.04648  SlogP: 1.0759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411029  Sterimol/B1: 2.00947  Sterimol/B2: 3.20615  Sterimol/B3: 3.98141
  Sterimol/B4: 6.79524  Sterimol/L: 17.7045 
 
 Surface and Volume Properties
  Accessible surface: 573.057  Positive charged surface: 353.356  Negative charged surface: 219.701  Volume: 298.75
  Hydrophobic surface: 366.941  Hydrophilic surface: 206.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs02904417
PUBCHEM-ZINC02583578