MMsINC Database Search


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MMsINC code: MMs03174291

Type: Neutral
Formula: C₁₅H₁₂N₂O₃S

SMILES:

S(=O)(=O)(CC(=O)Nc1ccc(cc1)C#N)c1ccccc1

InChI:

InChI=1/C15H12N2O3S/c16-10-12-6-8-13(9-7-12)17-15(18)11-21(19,20)14-4-2-1-3-5-14/h1-9H,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.471 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -3.87293	SlogP: 1.97068	Reactive groups: 0

Topological Properties
Globularity: 0.038837	Sterimol/B1: 2.83926	Sterimol/B2: 3.6412	Sterimol/B3: 4.14427
Sterimol/B4: 4.39612	Sterimol/L: 18.6204

Surface and Volume Properties
Accessible surface: 529.402	Positive charged surface: 261.323	Negative charged surface: 268.079	Volume: 267
Hydrophobic surface: 356.149	Hydrophilic surface: 173.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.