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MAYBRIDGE-ZINC00153612

MMsINC code: MMs02142436

Type: Ionized
Formula: C14H17N2O4S-
SMILES:   S(CC(=O)Nc1ccccc1N1CCOCC1)CC(=O)[O-]
InChI:   InChI=1/C14H18N2O4S/c17-13(9-21-10-14(18)19)15-11-3-1-2-4-12(11)16-5-7-20-8-6-16/h1-4H,5-10H2,(H,15,17)(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.7808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.366 g/mol  logS: -3.05403  SlogP: -0.0552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126518  Sterimol/B1: 3.36755  Sterimol/B2: 3.38954  Sterimol/B3: 4.21279
  Sterimol/B4: 7.10132  Sterimol/L: 14.4172 
 
 Surface and Volume Properties
  Accessible surface: 505.156  Positive charged surface: 310.975  Negative charged surface: 194.182  Volume: 282.125
  Hydrophobic surface: 341.622  Hydrophilic surface: 163.534
 
 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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MMs02142435
MAYBRIDGE-ZINC00153612