MMsINC Database Search


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MMsINC code: MMs01233197

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)Cc1ccccc1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7779 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.64666	SlogP: 4.30829	Reactive groups: 0

Topological Properties
Globularity: 0.031859	Sterimol/B1: 2.16856	Sterimol/B2: 2.909	Sterimol/B3: 4.46425
Sterimol/B4: 6.78664	Sterimol/L: 20.5096

Surface and Volume Properties
Accessible surface: 607.327	Positive charged surface: 376.936	Negative charged surface: 230.392	Volume: 323.625
Hydrophobic surface: 535.802	Hydrophilic surface: 71.525

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.