MMsINC Database Search


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MMsINC code: MMs01753283

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S(CC(=O)NCc1ccc(OC)cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C19H18N2O2S/c1-23-16-9-7-14(8-10-16)12-21-18(22)13-24-17-6-2-4-15-5-3-11-20-19(15)17/h2-11H,12-13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5421 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -4.98567	SlogP: 3.9183	Reactive groups: 0

Topological Properties
Globularity: 0.027204	Sterimol/B1: 2.80189	Sterimol/B2: 3.47563	Sterimol/B3: 4.64424
Sterimol/B4: 5.70095	Sterimol/L: 20.7832

Surface and Volume Properties
Accessible surface: 619.662	Positive charged surface: 399.127	Negative charged surface: 215.614	Volume: 324
Hydrophobic surface: 511.696	Hydrophilic surface: 107.966

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.