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AURORAFEINCHEMIE-ZINC03831070

 MMsINC code: MMs00456609
Type: Neutral
Formula: C17H20N2O6S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)c1c(OC)cccc1OC
InChI:   InChI=1/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.421 g/mol  logS: -3.5189  SlogP: 0.9491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15985  Sterimol/B1: 2.11082  Sterimol/B2: 5.46344  Sterimol/B3: 6.33006
  Sterimol/B4: 6.82076  Sterimol/L: 14.0208 
 
 Surface and Volume Properties
  Accessible surface: 611.231  Positive charged surface: 366.924  Negative charged surface: 209.771  Volume: 330.25
  Hydrophobic surface: 388.106  Hydrophilic surface: 223.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00456610
AURORAFEINCHEMIE-ZINC03831070