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PUBCHEM-ZINC06293335

 MMsINC code: MMs03660864
Type: Ionized
Formula: C14H12N2O5S2-2
SMILES:   S1CC(=C)C(N=C1C(NC(=O)Cc1sccc1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,10-11H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/p-2/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.391 g/mol  logS: -4.04035  SlogP: -1.65473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564458  Sterimol/B1: 2.9885  Sterimol/B2: 3.89559  Sterimol/B3: 4.74148
  Sterimol/B4: 4.85447  Sterimol/L: 16.5027 
 
 Surface and Volume Properties
  Accessible surface: 549.403  Positive charged surface: 230.083  Negative charged surface: 319.32  Volume: 295.25
  Hydrophobic surface: 291.624  Hydrophilic surface: 257.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs03660863
PUBCHEM-ZINC06293335