MMsINC Database Search


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MMsINC code: MMs01246862

Type: Neutral
Formula: C₁₇H₁₅NO₂S₂

SMILES:

S(C)c1ccc(cc1)\C=C(/S(=O)(=O)c1ccc(cc1)C)\C#N

InChI:

InChI=1/C17H15NO2S2/c1-13-3-9-16(10-4-13)22(19,20)17(12-18)11-14-5-7-15(21-2)8-6-14/h3-11H,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.513 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -5.73753	SlogP: 4.0553	Reactive groups: 0

Topological Properties
Globularity: 0.0884813	Sterimol/B1: 2.3719	Sterimol/B2: 3.35091	Sterimol/B3: 5.05398
Sterimol/B4: 6.62063	Sterimol/L: 17.5877

Surface and Volume Properties
Accessible surface: 566.868	Positive charged surface: 260.984	Negative charged surface: 305.884	Volume: 303.75
Hydrophobic surface: 419.799	Hydrophilic surface: 147.069

Pharmacophoric Properties
Hydrogen bond donors: 0	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.