MMsINC Database Search


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MMsINC code: MMs00840346

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C19H18N2O2S/c1-13-10-19(21-17-9-4-3-8-16(13)17)24-12-18(22)20-14-6-5-7-15(11-14)23-2/h3-11H,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8995 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.82681	SlogP: 4.28262	Reactive groups: 0

Topological Properties
Globularity: 0.0125614	Sterimol/B1: 2.48389	Sterimol/B2: 2.54918	Sterimol/B3: 3.38972
Sterimol/B4: 7.54277	Sterimol/L: 19.2855

Surface and Volume Properties
Accessible surface: 608.253	Positive charged surface: 372.021	Negative charged surface: 230.921	Volume: 323.125
Hydrophobic surface: 502.95	Hydrophilic surface: 105.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.