MMsINC Database Search


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MMsINC code: MMs01523609

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)C(Oc2cc(ccc2)C)C)cc1

InChI:

InChI=1/C20H23ClN2O4S/c1-15-4-3-5-18(14-15)27-16(2)20(24)22-10-12-23(13-11-22)28(25,26)19-8-6-17(21)7-9-19/h3-9,14,16H,10-13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.969 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.894	SlogP: 2.94882	Reactive groups: 0

Topological Properties
Globularity: 0.0577297	Sterimol/B1: 3.54736	Sterimol/B2: 4.65203	Sterimol/B3: 4.88976
Sterimol/B4: 5.37831	Sterimol/L: 20.5549

Surface and Volume Properties
Accessible surface: 671.002	Positive charged surface: 357.864	Negative charged surface: 313.138	Volume: 378.625
Hydrophobic surface: 562.697	Hydrophilic surface: 108.305

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.