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CHEMDIV-ZINC00221402

 MMsINC code: MMs00843616
Type: Neutral
Formula: C17H18N2O2S
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2(C)C)c(OC)ccc1
InChI:   InChI=1/C17H18N2O2S/c1-17(2)19-13(10-12(18-19)15-8-5-9-22-15)11-6-4-7-14(20-3)16(11)21-17/h4-9,13H,10H2,1-3H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -4.12274  SlogP: 4.1318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119813  Sterimol/B1: 2.17785  Sterimol/B2: 2.7764  Sterimol/B3: 5.35764
  Sterimol/B4: 7.65676  Sterimol/L: 15.6583 
 
 Surface and Volume Properties
  Accessible surface: 550.342  Positive charged surface: 345.129  Negative charged surface: 205.212  Volume: 294.875
  Hydrophobic surface: 490.029  Hydrophilic surface: 60.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.