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PUBCHEM-ZINC05973866

 MMsINC code: MMs03469421
Type: Neutral
Formula: C15H13N3O4S2
SMILES:   S1C=C(N=CC(C(O)=O)C1c1nc2SC=3CCCC=3n2c1)C(O)=O
InChI:   InChI=1/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-7,12H,1-3H2,(H,19,20)(H,21,22)/t7-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.418 g/mol  logS: -3.29155  SlogP: 2.9223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100951  Sterimol/B1: 3.49134  Sterimol/B2: 3.79783  Sterimol/B3: 4.59141
  Sterimol/B4: 5.2917  Sterimol/L: 14.6802 
 
 Surface and Volume Properties
  Accessible surface: 535.035  Positive charged surface: 301.728  Negative charged surface: 233.307  Volume: 290.5
  Hydrophobic surface: 291.425  Hydrophilic surface: 243.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03469422
PUBCHEM-ZINC05973866