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CHEMDIV-ZINC04077068

 MMsINC code: MMs00925037
Type: Neutral
Formula: C19H31N3O4S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(=O)NCCN1CCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C19H31N3O4S/c1-4-16(3)18(19(23)20-9-10-22-11-13-26-14-12-22)21-27(24,25)17-7-5-15(2)6-8-17/h5-8,16,18,21H,4,9-14H2,1-3H3,(H,20,23)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.54 g/mol  logS: -3.30469  SlogP: 1.13642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071783  Sterimol/B1: 2.49141  Sterimol/B2: 3.6773  Sterimol/B3: 5.26571
  Sterimol/B4: 7.60617  Sterimol/L: 18.3788 
 
 Surface and Volume Properties
  Accessible surface: 657.455  Positive charged surface: 462.536  Negative charged surface: 194.919  Volume: 380.125
  Hydrophobic surface: 519.232  Hydrophilic surface: 138.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00925038
CHEMDIV-ZINC04077068