MMsINC Database Search


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MMsINC code: MMs01587218

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

s1ccc(C)c1C(OC(C(=O)Nc1ccccc1OCC)c1ccccc1)=O

InChI:

InChI=1/C22H21NO4S/c1-3-26-18-12-8-7-11-17(18)23-21(24)19(16-9-5-4-6-10-16)27-22(25)20-15(2)13-14-28-20/h4-14,19H,3H2,1-2H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.674 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -5.87567	SlogP: 5.08752	Reactive groups: 0

Topological Properties
Globularity: 0.190082	Sterimol/B1: 2.23562	Sterimol/B2: 4.92015	Sterimol/B3: 5.94866
Sterimol/B4: 8.19542	Sterimol/L: 16.7991

Surface and Volume Properties
Accessible surface: 685.27	Positive charged surface: 389.182	Negative charged surface: 296.088	Volume: 374.375
Hydrophobic surface: 612.41	Hydrophilic surface: 72.86

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.