MMsINC Database Search


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MMsINC code: MMs00163950

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)Cc1ccccc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C22H21NO4S/c24-28(25,20-11-12-21-22(15-20)27-14-13-26-21)23(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-12,15H,13-14,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5559 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -5.08384	SlogP: 4.3817	Reactive groups: 0

Topological Properties
Globularity: 0.0875567	Sterimol/B1: 2.097	Sterimol/B2: 3.0295	Sterimol/B3: 5.04046
Sterimol/B4: 7.94036	Sterimol/L: 16.9888

Surface and Volume Properties
Accessible surface: 591.094	Positive charged surface: 352.53	Negative charged surface: 238.563	Volume: 367.875
Hydrophobic surface: 513.628	Hydrophilic surface: 77.466

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.