MMsINC Database Search


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MMsINC code: MMs00116603

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1cc(ccc1C)C

InChI:

InChI=1/C14H16N2O2S/c1-11-3-4-12(2)14(9-11)19(17,18)16-10-13-5-7-15-8-6-13/h3-9,16H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8774 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.36701	SlogP: 2.44334	Reactive groups: 0

Topological Properties
Globularity: 0.136005	Sterimol/B1: 2.42875	Sterimol/B2: 2.81381	Sterimol/B3: 5.68003
Sterimol/B4: 6.69524	Sterimol/L: 14.3115

Surface and Volume Properties
Accessible surface: 494.099	Positive charged surface: 301.342	Negative charged surface: 192.757	Volume: 259.5
Hydrophobic surface: 403.013	Hydrophilic surface: 91.086

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.