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IFLAB-ZINC00211088

 MMsINC code: MMs01977300
Type: Ionized
Formula: C14H13N2O4S-
SMILES:   S=C1Nc2c(ccc(c2)C(=O)[O-])C(=O)N1CC1OCCC1
InChI:   InChI=1/C14H14N2O4S/c17-12-10-4-3-8(13(18)19)6-11(10)15-14(21)16(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,15,21)(H,18,19)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -3.99174  SlogP: 0.3817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560032  Sterimol/B1: 2.53434  Sterimol/B2: 3.12567  Sterimol/B3: 3.54989
  Sterimol/B4: 7.15178  Sterimol/L: 15.8728 
 
 Surface and Volume Properties
  Accessible surface: 498.804  Positive charged surface: 276.621  Negative charged surface: 222.183  Volume: 262.875
  Hydrophobic surface: 291.618  Hydrophilic surface: 207.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01977299
IFLAB-ZINC00211088