MMsINC Database Search


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MMsINC code: MMs01246853

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

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

InChI:

InChI=1/C20H21NO3S/c1-3-4-13-24-18-9-7-17(8-10-18)14-20(15-21)25(22,23)19-11-5-16(2)6-12-19/h5-12,14H,3-4,13H2,1-2H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5853 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -5.81071	SlogP: 4.5123	Reactive groups: 0

Topological Properties
Globularity: 0.0394099	Sterimol/B1: 3.42079	Sterimol/B2: 3.82284	Sterimol/B3: 4.71244
Sterimol/B4: 5.82909	Sterimol/L: 21.0235

Surface and Volume Properties
Accessible surface: 650.134	Positive charged surface: 368.17	Negative charged surface: 281.965	Volume: 346.25
Hydrophobic surface: 516.026	Hydrophilic surface: 134.108

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

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Ions/Tautomers related molecules: no related molecules available.