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CHEMDIV-ZINC00215156

 MMsINC code: MMs00841593
Type: Ionized
Formula: C15H20NO5S-
SMILES:   s1c(NC(=O)CCCC(=O)[O-])c(cc1C(C)C)C(OCC)=O
InChI:   InChI=1/C15H21NO5S/c1-4-21-15(20)10-8-11(9(2)3)22-14(10)16-12(17)6-5-7-13(18)19/h8-9H,4-7H2,1-3H3,(H,16,17)(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.393 g/mol  logS: -3.19975  SlogP: 1.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419027  Sterimol/B1: 2.57381  Sterimol/B2: 3.64414  Sterimol/B3: 3.65395
  Sterimol/B4: 10.2599  Sterimol/L: 16.417 
 
 Surface and Volume Properties
  Accessible surface: 613.351  Positive charged surface: 395.301  Negative charged surface: 218.051  Volume: 303.875
  Hydrophobic surface: 385.718  Hydrophilic surface: 227.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00841592
CHEMDIV-ZINC00215156