MMsINC Database Search


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MMsINC code: MMs02762427

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃S₂

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1cc(cc(c1)C)C)C(=O)Nc1cc(SC)ccc1

InChI:

InChI=1/C22H21ClN2O3S2/c1-14-9-15(2)11-18(10-14)25-30(27,28)21-12-16(7-8-20(21)23)22(26)24-17-5-4-6-19(13-17)29-3/h4-13,25H,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5378 kcal/mol

Physical Properties
Molecular Weight: 461.006 g/mol	logS: -7.72024	SlogP: 5.73184	Reactive groups: 0

Topological Properties
Globularity: 0.110022	Sterimol/B1: 2.21864	Sterimol/B2: 3.91634	Sterimol/B3: 5.96951
Sterimol/B4: 9.48525	Sterimol/L: 16.6472

Surface and Volume Properties
Accessible surface: 716.562	Positive charged surface: 350.866	Negative charged surface: 365.697	Volume: 404.5
Hydrophobic surface: 563.782	Hydrophilic surface: 152.78

Pharmacophoric Properties
Hydrogen bond donors: 2	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.