MMsINC Database Search


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MMsINC code: MMs00455041

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1)C(n1cccc1)c1ccccc1

InChI:

InChI=1/C17H16N2O2S/c20-22(21,18-16-11-5-2-6-12-16)17(19-13-7-8-14-19)15-9-3-1-4-10-15/h1-14,17-18H/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4894 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.00306	SlogP: 3.5724	Reactive groups: 0

Topological Properties
Globularity: 0.185595	Sterimol/B1: 4.02861	Sterimol/B2: 4.05694	Sterimol/B3: 4.17406
Sterimol/B4: 4.96818	Sterimol/L: 14.0012

Surface and Volume Properties
Accessible surface: 490.685	Positive charged surface: 277.149	Negative charged surface: 213.536	Volume: 290.625
Hydrophobic surface: 404.736	Hydrophilic surface: 85.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.