MMsINC Database Search


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MMsINC code: MMs02790882

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1c2c(ncc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C16H14N2O2S/c1-12-6-8-13(9-7-12)21(19,20)18-16-10-11-17-15-5-3-2-4-14(15)16/h2-11H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1971 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.10918	SlogP: 3.34402	Reactive groups: 0

Topological Properties
Globularity: 0.27312	Sterimol/B1: 2.62143	Sterimol/B2: 3.69501	Sterimol/B3: 5.22055
Sterimol/B4: 7.03412	Sterimol/L: 12.9871

Surface and Volume Properties
Accessible surface: 506.966	Positive charged surface: 271.632	Negative charged surface: 230.7	Volume: 271.5
Hydrophobic surface: 412.832	Hydrophilic surface: 94.134

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.