MMsINC Database Search


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MMsINC code: MMs02787345

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃S₂

SMILES:

Clc1cc(NC(=O)CN(S(=O)(=O)c2ccc(SC)cc2)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C22H21ClN2O3S2/c1-16-6-8-19(9-7-16)25(15-22(26)24-18-5-3-4-17(23)14-18)30(27,28)21-12-10-20(29-2)11-13-21/h3-14H,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.87 kcal/mol

Physical Properties
Molecular Weight: 461.006 g/mol	logS: -7.34834	SlogP: 5.20432	Reactive groups: 0

Topological Properties
Globularity: 0.0856096	Sterimol/B1: 1.969	Sterimol/B2: 3.78474	Sterimol/B3: 4.57809
Sterimol/B4: 11.289	Sterimol/L: 20.0753

Surface and Volume Properties
Accessible surface: 724.84	Positive charged surface: 351.487	Negative charged surface: 373.353	Volume: 409.25
Hydrophobic surface: 602.975	Hydrophilic surface: 121.865

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.