MMsINC Database Search


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MMsINC code: MMs02721579

Type: Neutral
Formula: C₂₄H₂₃ClN₂O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)N2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C24H23ClN2O3S/c1-18-6-12-23(13-7-18)31(29,30)27(22-10-8-21(25)9-11-22)17-24(28)26-15-14-19-4-2-3-5-20(19)16-26/h2-13H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8132 kcal/mol

Physical Properties
Molecular Weight: 454.978 g/mol	logS: -6.34886	SlogP: 4.69499	Reactive groups: 0

Topological Properties
Globularity: 0.140496	Sterimol/B1: 2.40514	Sterimol/B2: 4.03677	Sterimol/B3: 5.42075
Sterimol/B4: 10.9335	Sterimol/L: 17.2133

Surface and Volume Properties
Accessible surface: 710.687	Positive charged surface: 377.022	Negative charged surface: 333.665	Volume: 416.5
Hydrophobic surface: 645.757	Hydrophilic surface: 64.93

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.