MMsINC Database Search


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MMsINC code: MMs02735736

Type: Neutral
Formula: C₂₄H₂₇ClN₂O₃S₂

SMILES:

Clc1ccc(S(=O)(=O)N(C(C)(C)C)CC(=O)N(Cc2ccccc2)Cc2sccc2)cc1

InChI:

InChI=1/C24H27ClN2O3S2/c1-24(2,3)27(32(29,30)22-13-11-20(25)12-14-22)18-23(28)26(17-21-10-7-15-31-21)16-19-8-5-4-6-9-19/h4-15H,16-18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.877 kcal/mol

Physical Properties
Molecular Weight: 491.076 g/mol	logS: -6.42341	SlogP: 5.9525	Reactive groups: 0

Topological Properties
Globularity: 0.273532	Sterimol/B1: 3.87001	Sterimol/B2: 4.98772	Sterimol/B3: 7.44976
Sterimol/B4: 8.61093	Sterimol/L: 15.6133

Surface and Volume Properties
Accessible surface: 712.821	Positive charged surface: 348.07	Negative charged surface: 364.751	Volume: 446.875
Hydrophobic surface: 612.561	Hydrophilic surface: 100.26

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.