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IFLAB-ZINC04325797

 MMsINC code: MMs02041428
Type: Neutral
Formula: C19H13N3O5S
SMILES:   s1c2c(nc1NC(=O)CN1C(=O)c3c(cccc3)C1=O)cc1OCCOc1c2
InChI:   InChI=1/C19H13N3O5S/c23-16(9-22-17(24)10-3-1-2-4-11(10)18(22)25)21-19-20-12-7-13-14(8-15(12)28-19)27-6-5-26-13/h1-4,7-8H,5-6,9H2,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.395 g/mol  logS: -5.46761  SlogP: 2.3022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332949  Sterimol/B1: 2.17379  Sterimol/B2: 3.23881  Sterimol/B3: 4.78649
  Sterimol/B4: 5.99245  Sterimol/L: 19.8425 
 
 Surface and Volume Properties
  Accessible surface: 619.14  Positive charged surface: 369.015  Negative charged surface: 250.125  Volume: 332.875
  Hydrophobic surface: 439.758  Hydrophilic surface: 179.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.