MMsINC Database Search


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MMsINC code: MMs02645610

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc2cc(ccc2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5934 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.23734	SlogP: 3.28812	Reactive groups: 0

Topological Properties
Globularity: 0.103556	Sterimol/B1: 2.25784	Sterimol/B2: 4.15859	Sterimol/B3: 4.62205
Sterimol/B4: 7.69923	Sterimol/L: 15.9012

Surface and Volume Properties
Accessible surface: 554.047	Positive charged surface: 303.252	Negative charged surface: 240.584	Volume: 289.5
Hydrophobic surface: 454.211	Hydrophilic surface: 99.836

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.