MMsINC Database Search


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MMsINC code: MMs01640976

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(ccc1C)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O4S/c1-15-4-5-16(2)19(14-15)20(23)21-10-12-22(13-11-21)27(24,25)18-8-6-17(26-3)7-9-18/h4-9,14H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.604 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.27998	SlogP: 2.45874	Reactive groups: 0

Topological Properties
Globularity: 0.135394	Sterimol/B1: 3.01486	Sterimol/B2: 3.19594	Sterimol/B3: 6.37955
Sterimol/B4: 7.14393	Sterimol/L: 17.9711

Surface and Volume Properties
Accessible surface: 639.815	Positive charged surface: 410.18	Negative charged surface: 229.636	Volume: 363.375
Hydrophobic surface: 549.927	Hydrophilic surface: 89.888

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.