MMsINC Database Search


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MMsINC code: MMs01063757

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H22N2O2S/c23-25(24,21-13-12-15-6-2-1-3-7-15)16-10-11-20-18(14-16)17-8-4-5-9-19(17)22-20/h1-3,6-7,10-11,14,21-22H,4-5,8-9,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5439 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.43094	SlogP: 3.56761	Reactive groups: 0

Topological Properties
Globularity: 0.108855	Sterimol/B1: 2.54352	Sterimol/B2: 3.46915	Sterimol/B3: 4.90383
Sterimol/B4: 9.59251	Sterimol/L: 14.6586

Surface and Volume Properties
Accessible surface: 621.376	Positive charged surface: 384.337	Negative charged surface: 232.232	Volume: 337.75
Hydrophobic surface: 509.966	Hydrophilic surface: 111.41

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.