MMsINC Database Search


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MMsINC code: MMs02593391

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S1\C(=C\c2ccc(OC)cc2)\C(=O)N=C1Nc1ccc(cc1)CC

InChI:

InChI=1/C19H18N2O2S/c1-3-13-4-8-15(9-5-13)20-19-21-18(22)17(24-19)12-14-6-10-16(23-2)11-7-14/h4-12H,3H2,1-2H3,(H,20,21,22)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.055 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -6.04881	SlogP: 4.33997	Reactive groups: 0

Topological Properties
Globularity: 0.0118505	Sterimol/B1: 2.28213	Sterimol/B2: 3.58668	Sterimol/B3: 4.0362
Sterimol/B4: 5.14042	Sterimol/L: 20.1242

Surface and Volume Properties
Accessible surface: 606.343	Positive charged surface: 369.593	Negative charged surface: 236.75	Volume: 323.25
Hydrophobic surface: 459.212	Hydrophilic surface: 147.131

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.