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IBS-ZINC02314770

 MMsINC code: MMs01830315
Type: Ionized
Formula: C15H18NO7S-
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)CCC(=O)[O-]
InChI:   InChI=1/C15H19NO7S/c1-4-22-14(20)11-8(3)12(15(21)23-5-2)24-13(11)16-9(17)6-7-10(18)19/h4-7H2,1-3H3,(H,16,17)(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.375 g/mol  logS: -3.30338  SlogP: 0.87852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356371  Sterimol/B1: 2.21463  Sterimol/B2: 2.24359  Sterimol/B3: 3.66195
  Sterimol/B4: 11.5699  Sterimol/L: 15.981 
 
 Surface and Volume Properties
  Accessible surface: 614.538  Positive charged surface: 380.354  Negative charged surface: 234.184  Volume: 311.875
  Hydrophobic surface: 385.397  Hydrophilic surface: 229.141
 
 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:


MMs01830314
IBS-ZINC02314770