MMsINC Database Search


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MMsINC code: MMs02313194

Type: Neutral
Formula: C₁₈H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(cc1)C#N)c1ccc(cc1)C

InChI:

InChI=1/C18H14N2O2S/c1-13-6-9-15(10-7-13)23(21,22)20-18-11-8-14(12-19)16-4-2-3-5-17(16)18/h2-11,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6011 kcal/mol

Physical Properties
Molecular Weight: 322.388 g/mol	logS: -5.74945	SlogP: 3.8207	Reactive groups: 0

Topological Properties
Globularity: 0.321675	Sterimol/B1: 2.86174	Sterimol/B2: 4.23422	Sterimol/B3: 6.49755
Sterimol/B4: 6.70185	Sterimol/L: 12.837

Surface and Volume Properties
Accessible surface: 533.164	Positive charged surface: 257.651	Negative charged surface: 266.175	Volume: 293.625
Hydrophobic surface: 385.916	Hydrophilic surface: 147.248

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.