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CHEMDIV-ZINC05026255

 MMsINC code: MMs00979915
Type: Ionized
Formula: C20H27N2O5S-
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)/p-1

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Potential Energy
Epot(MMFF94)=30.2084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.511 g/mol  logS: -3.71109  SlogP: 1.49697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810582  Sterimol/B1: 2.50839  Sterimol/B2: 3.65026  Sterimol/B3: 5.95829
  Sterimol/B4: 7.09631  Sterimol/L: 19.7584 
 
 Surface and Volume Properties
  Accessible surface: 664.642  Positive charged surface: 430.29  Negative charged surface: 234.352  Volume: 376.625
  Hydrophobic surface: 458.936  Hydrophilic surface: 205.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00979914
CHEMDIV-ZINC05026255