MMsINC Database Search


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MMsINC code: MMs02757129

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O₃S

SMILES:

Clc1cc(ccc1Cl)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)N1CCCC1

InChI:

InChI=1/C20H22Cl2N2O3S/c1-15-4-7-17(8-5-15)28(26,27)24(14-20(25)23-10-2-3-11-23)13-16-6-9-18(21)19(22)12-16/h4-9,12H,2-3,10-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5897 kcal/mol

Physical Properties
Molecular Weight: 441.379 g/mol	logS: -5.6278	SlogP: 4.38152	Reactive groups: 0

Topological Properties
Globularity: 0.0947583	Sterimol/B1: 2.52891	Sterimol/B2: 2.97895	Sterimol/B3: 4.90388
Sterimol/B4: 10.5721	Sterimol/L: 16.8403

Surface and Volume Properties
Accessible surface: 670.051	Positive charged surface: 355.236	Negative charged surface: 314.814	Volume: 390.625
Hydrophobic surface: 605.165	Hydrophilic surface: 64.886

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.