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PUBCHEM-ZINC05973867

 MMsINC code: MMs03469424
Type: Ionized
Formula: C15H11N3O4S2-2
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)/p-2/t7-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.402 g/mol  logS: -3.81245  SlogP: 0.2529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067806  Sterimol/B1: 2.53883  Sterimol/B2: 3.95965  Sterimol/B3: 4.45018
  Sterimol/B4: 5.52247  Sterimol/L: 16.5066 
 
 Surface and Volume Properties
  Accessible surface: 538.416  Positive charged surface: 241.039  Negative charged surface: 297.377  Volume: 291.875
  Hydrophobic surface: 288.377  Hydrophilic surface: 250.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03469423
PUBCHEM-ZINC05973867