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CHEMDIV-ZINC01942370

MMsINC code: MMs00869609

Type: Neutral
Formula: C18H19N3O4S
SMILES:   s1c2ncnc(Nc3cc(OC)c(OC)cc3)c2c(C)c1C(OCC)=O
InChI:   InChI=1/C18H19N3O4S/c1-5-25-18(22)15-10(2)14-16(19-9-20-17(14)26-15)21-11-6-7-12(23-3)13(8-11)24-4/h6-9H,5H2,1-4H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -5.60734  SlogP: 3.93722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251196  Sterimol/B1: 3.09951  Sterimol/B2: 3.42792  Sterimol/B3: 5.69505
  Sterimol/B4: 5.70852  Sterimol/L: 20.1172 
 
 Surface and Volume Properties
  Accessible surface: 631.886  Positive charged surface: 442.797  Negative charged surface: 184.15  Volume: 337.875
  Hydrophobic surface: 491.03  Hydrophilic surface: 140.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.