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PUBCHEM-ZINC04217253

 MMsINC code: MMs03102377
Type: Neutral
Formula: C16H18N2O5S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)Cc1ccc(O)cc1
InChI:   InChI=1/C16H18N2O5S/c1-16(2)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-8-3-5-9(19)6-4-8/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/t11-,12+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.395 g/mol  logS: -3.11766  SlogP: 0.56637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763043  Sterimol/B1: 2.01448  Sterimol/B2: 2.78253  Sterimol/B3: 5.45453
  Sterimol/B4: 5.95061  Sterimol/L: 17.0618 
 
 Surface and Volume Properties
  Accessible surface: 578.71  Positive charged surface: 301.493  Negative charged surface: 242.68  Volume: 308.125
  Hydrophobic surface: 306.037  Hydrophilic surface: 272.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03102378
PUBCHEM-ZINC04217253