MMsINC Database Search


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MMsINC code: MMs01513387

Type: Neutral
Formula: C₂₂H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CNC(=O)c1ccccc1OC)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H27N3O5S/c1-16-8-9-18(14-17(16)2)31(28,29)25-12-10-24(11-13-25)21(26)15-23-22(27)19-6-4-5-7-20(19)30-3/h4-9,14H,10-13,15H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.583 kcal/mol

Physical Properties
Molecular Weight: 445.54 g/mol	logS: -4.45255	SlogP: 1.57494	Reactive groups: 0

Topological Properties
Globularity: 0.0716027	Sterimol/B1: 2.67601	Sterimol/B2: 2.75042	Sterimol/B3: 6.56132
Sterimol/B4: 7.06698	Sterimol/L: 20.7746

Surface and Volume Properties
Accessible surface: 732.939	Positive charged surface: 478.616	Negative charged surface: 254.324	Volume: 411.5
Hydrophobic surface: 604.205	Hydrophilic surface: 128.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.