MMsINC Database Search


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MMsINC code: MMs00141585

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(OC)c(C)c1C

InChI:

InChI=1/C14H16N2O3S/c1-10-11(2)13(8-7-12(10)19-3)20(17,18)16-14-6-4-5-9-15-14/h4-9H,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0173 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -2.47116	SlogP: 2.50784	Reactive groups: 0

Topological Properties
Globularity: 0.206955	Sterimol/B1: 2.45855	Sterimol/B2: 3.22691	Sterimol/B3: 6.20057
Sterimol/B4: 6.30215	Sterimol/L: 12.9075

Surface and Volume Properties
Accessible surface: 493.345	Positive charged surface: 317.908	Negative charged surface: 175.436	Volume: 264.25
Hydrophobic surface: 409.379	Hydrophilic surface: 83.966

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.