MMsINC Database Search


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MMsINC code: MMs02010300

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H18N2O2S/c1-20-11-17(15-8-3-4-9-16(15)20)23-12-18(21)19-13-6-5-7-14(10-13)22-2/h3-11H,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9464 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.637	SlogP: 4.2769	Reactive groups: 0

Topological Properties
Globularity: 0.0138746	Sterimol/B1: 2.23338	Sterimol/B2: 2.71776	Sterimol/B3: 3.12298
Sterimol/B4: 7.62532	Sterimol/L: 19.824

Surface and Volume Properties
Accessible surface: 597.795	Positive charged surface: 385.685	Negative charged surface: 206.546	Volume: 312.625
Hydrophobic surface: 499.855	Hydrophilic surface: 97.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.