MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01592903

Type: Neutral
Formula: C₂₁H₁₇NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1cc2c(cc(OC)cc2)cc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C21H17NO3S/c1-15-3-9-20(10-4-15)26(23,24)21(14-22)12-16-5-6-18-13-19(25-2)8-7-17(18)11-16/h3-13H,1-2H3/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9885 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -6.64439	SlogP: 4.4952	Reactive groups: 0

Topological Properties
Globularity: 0.0700262	Sterimol/B1: 2.3619	Sterimol/B2: 3.04001	Sterimol/B3: 5.77738
Sterimol/B4: 6.82405	Sterimol/L: 19.4662

Surface and Volume Properties
Accessible surface: 611.396	Positive charged surface: 324.661	Negative charged surface: 277.049	Volume: 338.125
Hydrophobic surface: 498.91	Hydrophilic surface: 112.486

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.