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CHEMBLOCK-ZINC00036391

 MMsINC code: MMs00487493
Type: Neutral
Formula: C15H13N3O3S
SMILES:   S(CC(=O)c1ccc(O)cc1)c1nnc(n1C)-c1occc1
InChI:   InChI=1/C15H13N3O3S/c1-18-14(13-3-2-8-21-13)16-17-15(18)22-9-12(20)10-4-6-11(19)7-5-10/h2-8,19H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.353 g/mol  logS: -5.49094  SlogP: 3.1149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00554549  Sterimol/B1: 2.16266  Sterimol/B2: 2.37844  Sterimol/B3: 2.50699
  Sterimol/B4: 6.32951  Sterimol/L: 18.7 
 
 Surface and Volume Properties
  Accessible surface: 549.522  Positive charged surface: 302.665  Negative charged surface: 246.857  Volume: 281.125
  Hydrophobic surface: 392.676  Hydrophilic surface: 156.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.