MMsINC Database Search


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MMsINC code: MMs02652678

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1cc2cc(ccc2cc1)C

InChI:

InChI=1/C17H16N2O2S/c1-13-2-3-15-4-5-17(11-16(15)10-13)22(20,21)19-12-14-6-8-18-9-7-14/h2-11,19H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2931 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.08442	SlogP: 3.28812	Reactive groups: 0

Topological Properties
Globularity: 0.111451	Sterimol/B1: 2.29956	Sterimol/B2: 4.3501	Sterimol/B3: 4.8061
Sterimol/B4: 7.49089	Sterimol/L: 15.5197

Surface and Volume Properties
Accessible surface: 553.384	Positive charged surface: 317.807	Negative charged surface: 225.366	Volume: 290
Hydrophobic surface: 451.647	Hydrophilic surface: 101.737

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.