MMsINC Database Search


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MMsINC code: MMs02901161

Type: Neutral
Formula: C₁₅H₁₂N₂O₃S

SMILES:

S(=O)(=O)(\C(=C(/O)\Nc1ccccc1)\C#N)c1ccccc1

InChI:

InChI=1/C15H12N2O3S/c16-11-14(15(18)17-12-7-3-1-4-8-12)21(19,20)13-9-5-2-6-10-13/h1-10,17-18H/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0289 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -3.79515	SlogP: 2.82308	Reactive groups: 0

Topological Properties
Globularity: 0.162188	Sterimol/B1: 3.30976	Sterimol/B2: 3.46412	Sterimol/B3: 4.30924
Sterimol/B4: 6.8193	Sterimol/L: 13.2681

Surface and Volume Properties
Accessible surface: 497.804	Positive charged surface: 241.626	Negative charged surface: 256.179	Volume: 265.875
Hydrophobic surface: 345.043	Hydrophilic surface: 152.761

Pharmacophoric Properties
Hydrogen bond donors: 2	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.