MMsINC Database Search


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MMsINC code: MMs00210722

Type: Neutral
Formula: C₂₃H₃₀N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)N1CCC(CC1)Cc1ccccc1)C)c1ccc(OC)cc1)C

InChI:

InChI=1/C23H30N2O4S/c1-18(25(30(3,27)28)21-9-11-22(29-2)12-10-21)23(26)24-15-13-20(14-16-24)17-19-7-5-4-6-8-19/h4-12,18,20H,13-17H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.985 kcal/mol

Physical Properties
Molecular Weight: 430.569 g/mol	logS: -4.51414	SlogP: 3.33097	Reactive groups: 0

Topological Properties
Globularity: 0.0689064	Sterimol/B1: 2.1886	Sterimol/B2: 4.87996	Sterimol/B3: 6.00168
Sterimol/B4: 6.06968	Sterimol/L: 19.8241

Surface and Volume Properties
Accessible surface: 695.878	Positive charged surface: 460.073	Negative charged surface: 235.806	Volume: 414.625
Hydrophobic surface: 601.387	Hydrophilic surface: 94.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.