MMsINC Database Search


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MMsINC code: MMs00856622

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)Nc2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C20H23ClN2O3S/c1-14-3-6-18(13-15(14)2)22-20(24)16-9-11-23(12-10-16)27(25,26)19-7-4-17(21)5-8-19/h3-8,13,16H,9-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3564 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -5.28586	SlogP: 3.99624	Reactive groups: 0

Topological Properties
Globularity: 0.0390733	Sterimol/B1: 3.50449	Sterimol/B2: 3.78991	Sterimol/B3: 3.79791
Sterimol/B4: 4.7114	Sterimol/L: 21.0869

Surface and Volume Properties
Accessible surface: 664.318	Positive charged surface: 360.763	Negative charged surface: 303.555	Volume: 368.625
Hydrophobic surface: 577.583	Hydrophilic surface: 86.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.