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ANALYTICONDISCOVERY-ZINC04260474

 MMsINC code: MMs00034552
Type: Ionized
Formula: C18H22N3O5S-
SMILES:   s1cccc1CN1C2C(N(CC2)C(=O)CCC(=O)[O-])C(=O)N(CCC)C1=O
InChI:   InChI=1/C18H23N3O5S/c1-2-8-20-17(25)16-13(7-9-19(16)14(22)5-6-15(23)24)21(18(20)26)11-12-4-3-10-27-12/h3-4,10,13,16H,2,5-9,11H2,1H3,(H,23,24)/p-1/t13-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=8.96391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.456 g/mol  logS: -2.46937  SlogP: 0.6883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953509  Sterimol/B1: 2.31743  Sterimol/B2: 3.03054  Sterimol/B3: 4.44946
  Sterimol/B4: 12.3579  Sterimol/L: 15.9083 
 
 Surface and Volume Properties
  Accessible surface: 625.732  Positive charged surface: 372.329  Negative charged surface: 253.403  Volume: 352.75
  Hydrophobic surface: 427.606  Hydrophilic surface: 198.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00034551
ANALYTICONDISCOVERY-ZINC04260474