MMsINC Database Search


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MMsINC code: MMs01693458

Type: Neutral
Formula: C₂₁H₂₁NO₄S

SMILES:

S(=O)(=O)(N(CCOc1ccccc1)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C21H21NO4S/c1-25-19-14-12-18(13-15-19)22(16-17-26-20-8-4-2-5-9-20)27(23,24)21-10-6-3-7-11-21/h2-15H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4896 kcal/mol

Physical Properties
Molecular Weight: 383.468 g/mol	logS: -5.0174	SlogP: 3.9695	Reactive groups: 0

Topological Properties
Globularity: 0.129315	Sterimol/B1: 2.44585	Sterimol/B2: 3.16891	Sterimol/B3: 4.62162
Sterimol/B4: 11.9958	Sterimol/L: 15.9447

Surface and Volume Properties
Accessible surface: 635.231	Positive charged surface: 391.481	Negative charged surface: 243.75	Volume: 360.5
Hydrophobic surface: 588.443	Hydrophilic surface: 46.788

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.