MMsINC Database Search


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MMsINC code: MMs00863523

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O4S/c1-15-3-5-17(6-4-15)21-20(23)16-11-13-22(14-12-16)27(24,25)19-9-7-18(26-2)8-10-19/h3-10,16H,11-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0047 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.12803	SlogP: 3.04302	Reactive groups: 0

Topological Properties
Globularity: 0.0405824	Sterimol/B1: 3.75412	Sterimol/B2: 3.93604	Sterimol/B3: 4.08244
Sterimol/B4: 4.62339	Sterimol/L: 21.9405

Surface and Volume Properties
Accessible surface: 658.234	Positive charged surface: 423.611	Negative charged surface: 234.624	Volume: 361.875
Hydrophobic surface: 560.936	Hydrophilic surface: 97.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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.