MMsINC Database Search


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MMsINC code: MMs02779882

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₃S₂

SMILES:

Clc1ccc(N(S(=O)(=O)C)CC(=O)Nc2ccc(cc2C)CSc2ccccc2)cc1

InChI:

InChI=1/C23H23ClN2O3S2/c1-17-14-18(16-30-21-6-4-3-5-7-21)8-13-22(17)25-23(27)15-26(31(2,28)29)20-11-9-19(24)10-12-20/h3-14H,15-16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.137 kcal/mol

Physical Properties
Molecular Weight: 475.033 g/mol	logS: -6.97893	SlogP: 5.61182	Reactive groups: 0

Topological Properties
Globularity: 0.106887	Sterimol/B1: 2.46494	Sterimol/B2: 3.6474	Sterimol/B3: 7.26145
Sterimol/B4: 9.05294	Sterimol/L: 19.7165

Surface and Volume Properties
Accessible surface: 742.1	Positive charged surface: 354.339	Negative charged surface: 387.761	Volume: 425.625
Hydrophobic surface: 619.434	Hydrophilic surface: 122.666

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.