MMsINC Database Search


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MMsINC code: MMs02727724

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₃S₂

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2C)CC(=O)Nc2ccccc2SC)cc1

InChI:

InChI=1/C23H23ClN2O3S2/c1-17-7-3-4-8-18(17)15-26(31(28,29)20-13-11-19(24)12-14-20)16-23(27)25-21-9-5-6-10-22(21)30-2/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)=119.307 kcal/mol

Physical Properties
Molecular Weight: 475.033 g/mol	logS: -7.29238	SlogP: 5.46632	Reactive groups: 0

Topological Properties
Globularity: 0.155594	Sterimol/B1: 2.32957	Sterimol/B2: 5.17873	Sterimol/B3: 6.48788
Sterimol/B4: 7.56322	Sterimol/L: 17.6246

Surface and Volume Properties
Accessible surface: 687.214	Positive charged surface: 339.244	Negative charged surface: 347.97	Volume: 425.125
Hydrophobic surface: 594.888	Hydrophilic surface: 92.326

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.