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PUBCHEM-ZINC02961015

 MMsINC code: MMs02967573
Type: Neutral
Formula: C15H15N3O3S
SMILES:   S(=O)(=O)(NCc1nc2n(c1)C=CC=C2)c1ccc(OC)cc1
InChI:   InChI=1/C15H15N3O3S/c1-21-13-5-7-14(8-6-13)22(19,20)16-10-12-11-18-9-3-2-4-15(18)17-12/h2-9,11,16H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -2.4249  SlogP: 2.1341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670026  Sterimol/B1: 2.15156  Sterimol/B2: 2.69613  Sterimol/B3: 4.67001
  Sterimol/B4: 7.09368  Sterimol/L: 17.4739 
 
 Surface and Volume Properties
  Accessible surface: 552.765  Positive charged surface: 314.474  Negative charged surface: 238.291  Volume: 281
  Hydrophobic surface: 423.179  Hydrophilic surface: 129.586
 
 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.