MMsINC Database Search


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MMsINC code: MMs03394311

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1C(Cc2ccc(OC)cc2)C(=O)N=C1Nc1ccc(cc1)CC

InChI:

InChI=1/C19H20N2O2S/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/h4-11,17H,3,12H2,1-2H3,(H,20,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0699 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -6.13462	SlogP: 3.91014	Reactive groups: 0

Topological Properties
Globularity: 0.0278841	Sterimol/B1: 2.32948	Sterimol/B2: 4.17917	Sterimol/B3: 4.21474
Sterimol/B4: 4.48143	Sterimol/L: 21.0513

Surface and Volume Properties
Accessible surface: 616.142	Positive charged surface: 385.749	Negative charged surface: 230.392	Volume: 328.625
Hydrophobic surface: 473.098	Hydrophilic surface: 143.044

Pharmacophoric Properties
Hydrogen bond donors: 1	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.