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CHEMDIV-ZINC00428782

MMsINC code: MMs00852934

Type: Neutral
Formula: C17H12N4O2S
SMILES:   s1cc(cc1)-c1nc2n(C=CC=N2)c1Nc1cc2OCOc2cc1
InChI:   InChI=1/C17H12N4O2S/c1-5-18-17-20-15(11-4-7-24-9-11)16(21(17)6-1)19-12-2-3-13-14(8-12)23-10-22-13/h1-9,19H,10H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.375 g/mol  logS: -4.99871  SlogP: 4.2705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804841  Sterimol/B1: 2.67293  Sterimol/B2: 3.0842  Sterimol/B3: 4.31443
  Sterimol/B4: 10.4121  Sterimol/L: 14.3131 
 
 Surface and Volume Properties
  Accessible surface: 541.376  Positive charged surface: 297.329  Negative charged surface: 239.786  Volume: 294.25
  Hydrophobic surface: 395.967  Hydrophilic surface: 145.409
 
 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.