MMsINC Database Search


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MMsINC code: MMs01314300

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S(CC(=O)C)C1=Nc2c(cccc2)C(=O)N1c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5816 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.93026	SlogP: 4.27354	Reactive groups: 1

Topological Properties
Globularity: 0.16242	Sterimol/B1: 2.56805	Sterimol/B2: 6.02234	Sterimol/B3: 6.14819
Sterimol/B4: 7.84164	Sterimol/L: 14.1156

Surface and Volume Properties
Accessible surface: 582.858	Positive charged surface: 332.246	Negative charged surface: 250.612	Volume: 323.625
Hydrophobic surface: 496.982	Hydrophilic surface: 85.876

Pharmacophoric Properties
Hydrogen bond donors: 0	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.