MMsINC Database Search


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MMsINC code: MMs01521785

Type: Neutral
Formula: C₂₂H₂₅NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C22H25NO5S/c1-3-20(24)17-9-11-19(12-10-17)28-22(25)18-8-7-16(2)21(15-18)29(26,27)23-13-5-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6067 kcal/mol

Physical Properties
Molecular Weight: 415.51 g/mol	logS: -4.84116	SlogP: 3.98152	Reactive groups: 0

Topological Properties
Globularity: 0.0273207	Sterimol/B1: 3.54252	Sterimol/B2: 3.71057	Sterimol/B3: 3.96552
Sterimol/B4: 6.20867	Sterimol/L: 21.6182

Surface and Volume Properties
Accessible surface: 690.214	Positive charged surface: 418.998	Negative charged surface: 271.216	Volume: 385.75
Hydrophobic surface: 555.162	Hydrophilic surface: 135.052

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.