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MICROSOURCE-ZINC03977855

 MMsINC code: MMs02188447
Type: Neutral
Formula: C14H13N3O2S
SMILES:   S(=O)(C)c1cc(OC)c(cc1)-c1[nH]c2cccnc2n1
InChI:   InChI=1/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.343 g/mol  logS: -4.80971  SlogP: 2.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279942  Sterimol/B1: 2.40338  Sterimol/B2: 2.85945  Sterimol/B3: 3.14785
  Sterimol/B4: 7.31741  Sterimol/L: 16.0706 
 
 Surface and Volume Properties
  Accessible surface: 506.427  Positive charged surface: 341.202  Negative charged surface: 165.225  Volume: 260
  Hydrophobic surface: 399.008  Hydrophilic surface: 107.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.