MMsINC Database Search


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MMsINC code: MMs00491008

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccncc1)c1ccc(OC)cc1

InChI:

InChI=1/C14H16N2O3S/c1-19-13-2-4-14(5-3-13)20(17,18)16-11-8-12-6-9-15-10-7-12/h2-7,9-10,16H,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7437 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -1.84447	SlogP: 1.61117	Reactive groups: 0

Topological Properties
Globularity: 0.100819	Sterimol/B1: 2.16517	Sterimol/B2: 3.7265	Sterimol/B3: 3.78028
Sterimol/B4: 8.25294	Sterimol/L: 14.1925

Surface and Volume Properties
Accessible surface: 529.248	Positive charged surface: 350.82	Negative charged surface: 178.428	Volume: 269.125
Hydrophobic surface: 418.166	Hydrophilic surface: 111.082

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.