MMsINC Database Search


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MMsINC code: MMs00141779

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1ccc(OC)c(C)c1C

InChI:

InChI=1/C15H18N2O3S/c1-11-12(2)15(8-7-14(11)20-3)21(18,19)17-10-13-6-4-5-9-16-13/h4-9,17H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7914 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.25686	SlogP: 2.45194	Reactive groups: 0

Topological Properties
Globularity: 0.138306	Sterimol/B1: 2.10809	Sterimol/B2: 3.7589	Sterimol/B3: 5.09877
Sterimol/B4: 6.68788	Sterimol/L: 15.9514

Surface and Volume Properties
Accessible surface: 534.198	Positive charged surface: 341.296	Negative charged surface: 192.903	Volume: 283.5
Hydrophobic surface: 442.525	Hydrophilic surface: 91.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.