MMsINC Database Search


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MMsINC code: MMs01259625

Type: Neutral
Formula: C₁₅H₁₀N₂O₃S

SMILES:

S1(=O)(=O)N(Cc2ccc(cc2)C#N)C(=O)c2c1cccc2

InChI:

InChI=1/C15H10N2O3S/c16-9-11-5-7-12(8-6-11)10-17-15(18)13-3-1-2-4-14(13)21(17,19)20/h1-8H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.137 kcal/mol

Physical Properties
Molecular Weight: 298.322 g/mol	logS: -3.9453	SlogP: 2.16938	Reactive groups: 0

Topological Properties
Globularity: 0.139313	Sterimol/B1: 2.7394	Sterimol/B2: 3.7969	Sterimol/B3: 4.7844
Sterimol/B4: 5.76067	Sterimol/L: 14.9968

Surface and Volume Properties
Accessible surface: 495.485	Positive charged surface: 234.724	Negative charged surface: 260.761	Volume: 259.25
Hydrophobic surface: 315.851	Hydrophilic surface: 179.634

Pharmacophoric Properties
Hydrogen bond donors: 0	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.