MMsINC Database Search


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MMsINC code: MMs01063750

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H22N2O2S/c1-13-7-9-18(14(2)11-13)22-25(23,24)15-8-10-20-17(12-15)16-5-3-4-6-19(16)21-20/h7-12,21-22H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9901 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.05982	SlogP: 4.46428	Reactive groups: 0

Topological Properties
Globularity: 0.160585	Sterimol/B1: 2.04015	Sterimol/B2: 3.27427	Sterimol/B3: 5.27176
Sterimol/B4: 9.47538	Sterimol/L: 13.7511

Surface and Volume Properties
Accessible surface: 581.326	Positive charged surface: 364.283	Negative charged surface: 211.911	Volume: 336.875
Hydrophobic surface: 478.488	Hydrophilic surface: 102.838

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.