MMsINC Database Search


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MMsINC code: MMs02658735

Type: Neutral
Formula: C₁₅H₁₁NO₂S

SMILES:

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

InChI:

InChI=1/C15H11NO2S/c16-12-15(11-13-7-3-1-4-8-13)19(17,18)14-9-5-2-6-10-14/h1-11H/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3934 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -4.24221	SlogP: 3.02498	Reactive groups: 0

Topological Properties
Globularity: 0.117424	Sterimol/B1: 3.18091	Sterimol/B2: 3.81292	Sterimol/B3: 4.59199
Sterimol/B4: 5.70059	Sterimol/L: 13.9805

Surface and Volume Properties
Accessible surface: 476.339	Positive charged surface: 215.434	Negative charged surface: 260.905	Volume: 249.25
Hydrophobic surface: 370.367	Hydrophilic surface: 105.972

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.