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ENAMINE-ZINC03407532

 MMsINC code: MMs01423714
Type: Neutral
Formula: C17H18N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)c1cc2OCCOc2cc1)C
InChI:   InChI=1/C17H18N2O5S/c1-11(12-2-5-14(6-3-12)25(18,21)22)19-17(20)13-4-7-15-16(10-13)24-9-8-23-15/h2-7,10-11H,8-9H2,1H3,(H,19,20)(H2,18,21,22)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -4.10233  SlogP: 1.6917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409327  Sterimol/B1: 2.11387  Sterimol/B2: 2.32637  Sterimol/B3: 5.20414
  Sterimol/B4: 7.4031  Sterimol/L: 18.6416 
 
 Surface and Volume Properties
  Accessible surface: 603.827  Positive charged surface: 361.05  Negative charged surface: 242.778  Volume: 314.875
  Hydrophobic surface: 398.619  Hydrophilic surface: 205.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01423715
ENAMINE-ZINC03407532