MMsINC Database Search


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MMsINC code: MMs00177311

Type: Neutral
Formula: C₂₀H₃₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C20H30N2O4S/c1-15-14-18(8-9-19(15)26-2)27(24,25)22-12-10-16(11-13-22)20(23)21-17-6-4-3-5-7-17/h8-9,14,16-17H,3-7,10-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.801 kcal/mol

Physical Properties
Molecular Weight: 394.536 g/mol	logS: -3.46186	SlogP: 2.85322	Reactive groups: 0

Topological Properties
Globularity: 0.0479023	Sterimol/B1: 2.15137	Sterimol/B2: 4.12144	Sterimol/B3: 4.37827
Sterimol/B4: 7.08408	Sterimol/L: 21.0445

Surface and Volume Properties
Accessible surface: 671.403	Positive charged surface: 491.859	Negative charged surface: 179.544	Volume: 378.125
Hydrophobic surface: 580.858	Hydrophilic surface: 90.545

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.