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PUBCHEM-ZINC00429307

 MMsINC code: MMs02682655
Type: Neutral
Formula: C18H19N3O2S
SMILES:   S=C1N=C(Nc2cc(C)c(cc2)C)c2cc(OC)c(OC)cc2N1
InChI:   InChI=1/C18H19N3O2S/c1-10-5-6-12(7-11(10)2)19-17-13-8-15(22-3)16(23-4)9-14(13)20-18(24)21-17/h5-9H,1-4H3,(H2,19,20,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -6.14009  SlogP: 3.88974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265552  Sterimol/B1: 2.57893  Sterimol/B2: 3.86944  Sterimol/B3: 5.93391
  Sterimol/B4: 6.78098  Sterimol/L: 17.4037 
 
 Surface and Volume Properties
  Accessible surface: 598.866  Positive charged surface: 389.419  Negative charged surface: 209.447  Volume: 322.75
  Hydrophobic surface: 461.957  Hydrophilic surface: 136.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.