MMsINC Database Search


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MMsINC code: MMs01523576

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1cc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc(cc3)C)CC2)cc1

InChI:

InChI=1/C20H23ClN2O4S/c1-15-3-6-18(7-4-15)28(25,26)23-11-9-22(10-12-23)20(24)14-27-19-8-5-17(21)13-16(19)2/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8849 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.72726	SlogP: 2.86874	Reactive groups: 0

Topological Properties
Globularity: 0.0754683	Sterimol/B1: 2.60717	Sterimol/B2: 3.25116	Sterimol/B3: 6.27382
Sterimol/B4: 6.99853	Sterimol/L: 20.1042

Surface and Volume Properties
Accessible surface: 689.328	Positive charged surface: 383.939	Negative charged surface: 305.39	Volume: 379.5
Hydrophobic surface: 600.273	Hydrophilic surface: 89.055

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.