MMsINC Database Search


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MMsINC code: MMs00377300

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1cc(C)c(cc1C)C

InChI:

InChI=1/C14H16N2O2S/c1-10-8-12(3)13(9-11(10)2)19(17,18)16-14-6-4-5-7-15-14/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)=33.8067 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.20815	SlogP: 2.80766	Reactive groups: 0

Topological Properties
Globularity: 0.207433	Sterimol/B1: 2.32436	Sterimol/B2: 4.3639	Sterimol/B3: 5.54149
Sterimol/B4: 5.96715	Sterimol/L: 12.4021

Surface and Volume Properties
Accessible surface: 475.87	Positive charged surface: 273.113	Negative charged surface: 202.757	Volume: 257.125
Hydrophobic surface: 395.82	Hydrophilic surface: 80.05

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.