MMsINC Database Search


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MMsINC code: MMs01649189

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

s1c(ccc1C)C(OC(C(=O)Nc1cc(ccc1OC)C)c1ccccc1)=O

InChI:

InChI=1/C22H21NO4S/c1-14-9-11-18(26-3)17(13-14)23-21(24)20(16-7-5-4-6-8-16)27-22(25)19-12-10-15(2)28-19/h4-13,20H,1-3H3,(H,23,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.706 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -6.1753	SlogP: 5.00584	Reactive groups: 0

Topological Properties
Globularity: 0.144983	Sterimol/B1: 2.39423	Sterimol/B2: 3.2192	Sterimol/B3: 6.59192
Sterimol/B4: 10.0222	Sterimol/L: 17.1359

Surface and Volume Properties
Accessible surface: 692.874	Positive charged surface: 408.727	Negative charged surface: 284.146	Volume: 377.125
Hydrophobic surface: 629.639	Hydrophilic surface: 63.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.