MMsINC Database Search


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MMsINC code: MMs02749230

Type: Neutral
Formula: C₂₃H₃₀ClN₃O₄S

SMILES:

Clc1cc(N2CCN(CC2)C(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)c(cc1)C

InChI:

InChI=1/C23H30ClN3O4S/c1-17-5-6-18(24)15-21(17)26-11-13-27(14-12-26)22(28)16-31-19-7-9-20(10-8-19)32(29,30)25-23(2,3)4/h5-10,15,25H,11-14,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.749 kcal/mol

Physical Properties
Molecular Weight: 480.029 g/mol	logS: -5.0868	SlogP: 3.45282	Reactive groups: 0

Topological Properties
Globularity: 0.0505676	Sterimol/B1: 3.25359	Sterimol/B2: 3.75136	Sterimol/B3: 5.36375
Sterimol/B4: 6.94809	Sterimol/L: 20.7798

Surface and Volume Properties
Accessible surface: 749.084	Positive charged surface: 443.893	Negative charged surface: 305.191	Volume: 440.5
Hydrophobic surface: 578.81	Hydrophilic surface: 170.274

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.