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CHEMDIV-ZINC05026255

 MMsINC code: MMs00979914
Type: Neutral
Formula: C20H28N2O5S
SMILES:   S(=O)(=O)(NC1CCCCCC1)c1cc2CCN(c2cc1)C(=O)CCCC(O)=O
InChI:   InChI=1/C20H28N2O5S/c23-19(8-5-9-20(24)25)22-13-12-15-14-17(10-11-18(15)22)28(26,27)21-16-6-3-1-2-4-7-16/h10-11,14,16,21H,1-9,12-13H2,(H,24,25)

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Potential Energy
Epot(MMFF94)=44.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.519 g/mol  logS: -3.45064  SlogP: 2.83167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765773  Sterimol/B1: 3.23776  Sterimol/B2: 3.45075  Sterimol/B3: 5.57718
  Sterimol/B4: 7.41411  Sterimol/L: 19.9369 
 
 Surface and Volume Properties
  Accessible surface: 652.717  Positive charged surface: 432.23  Negative charged surface: 220.487  Volume: 374.75
  Hydrophobic surface: 448.711  Hydrophilic surface: 204.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00979915
CHEMDIV-ZINC05026255