MMsINC Database Search


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MMsINC code: MMs03012316

Type: Neutral
Formula: C₁₇H₁₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1ccccc1C#N

InChI:

InChI=1/C17H12N2O2S/c18-12-14-7-2-4-11-17(14)22(20,21)19-16-10-5-8-13-6-1-3-9-15(13)16/h1-11,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.296 kcal/mol

Physical Properties
Molecular Weight: 308.361 g/mol	logS: -5.27553	SlogP: 3.51228	Reactive groups: 0

Topological Properties
Globularity: 0.0922521	Sterimol/B1: 3.40683	Sterimol/B2: 4.65301	Sterimol/B3: 4.7503
Sterimol/B4: 5.03663	Sterimol/L: 14.2862

Surface and Volume Properties
Accessible surface: 493.239	Positive charged surface: 223.137	Negative charged surface: 260.502	Volume: 278
Hydrophobic surface: 368.926	Hydrophilic surface: 124.313

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.