MMsINC Database Search


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MMsINC code: MMs01646394

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)N2CCN(CC2)C(=O)CCc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C20H23ClN2O4S/c1-27-18-8-5-16(6-9-18)7-10-20(24)22-11-13-23(14-12-22)28(25,26)19-4-2-3-17(21)15-19/h2-6,8-9,15H,7,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4716 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.00982	SlogP: 2.81427	Reactive groups: 0

Topological Properties
Globularity: 0.0574947	Sterimol/B1: 3.68295	Sterimol/B2: 3.7264	Sterimol/B3: 5.1586
Sterimol/B4: 6.47008	Sterimol/L: 20.7842

Surface and Volume Properties
Accessible surface: 683.296	Positive charged surface: 405.715	Negative charged surface: 277.581	Volume: 380
Hydrophobic surface: 589.641	Hydrophilic surface: 93.655

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.