MMsINC Database Search


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MMsINC code: MMs02711996

Type: Neutral
Formula: C₁₇H₁₅NO₂S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(cc1C)C)\C#N)c1ccccc1

InChI:

InChI=1/C17H15NO2S/c1-13-8-9-15(14(2)10-13)11-17(12-18)21(19,20)16-6-4-3-5-7-16/h3-11H,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5716 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -5.19005	SlogP: 3.64182	Reactive groups: 0

Topological Properties
Globularity: 0.089045	Sterimol/B1: 2.77125	Sterimol/B2: 3.92068	Sterimol/B3: 5.24254
Sterimol/B4: 5.27743	Sterimol/L: 15.2328

Surface and Volume Properties
Accessible surface: 534.352	Positive charged surface: 259.098	Negative charged surface: 275.254	Volume: 283.125
Hydrophobic surface: 428.994	Hydrophilic surface: 105.358

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.