MMsINC Database Search


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MMsINC code: MMs02950015

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC#N)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C20H22N2O2S/c21-15-14-16-6-10-19(11-7-16)22-25(23,24)20-12-8-18(9-13-20)17-4-2-1-3-5-17/h6-13,17,22H,1-5,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2033 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -6.4071	SlogP: 4.60115	Reactive groups: 0

Topological Properties
Globularity: 0.0901498	Sterimol/B1: 2.80181	Sterimol/B2: 3.85259	Sterimol/B3: 4.8911
Sterimol/B4: 7.28001	Sterimol/L: 17.4864

Surface and Volume Properties
Accessible surface: 608.875	Positive charged surface: 380.291	Negative charged surface: 228.584	Volume: 339.875
Hydrophobic surface: 451.653	Hydrophilic surface: 157.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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.