MMsINC Database Search


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MMsINC code: MMs01402693

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C20H25ClN2O4S/c1-4-23(5-2)28(25,26)19-14-16(8-11-18(19)21)20(24)22-13-12-15-6-9-17(27-3)10-7-15/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8256 kcal/mol

Physical Properties
Molecular Weight: 424.949 g/mol	logS: -4.71303	SlogP: 3.35157	Reactive groups: 0

Topological Properties
Globularity: 0.0393154	Sterimol/B1: 2.12902	Sterimol/B2: 4.45705	Sterimol/B3: 5.7797
Sterimol/B4: 6.0058	Sterimol/L: 21.072

Surface and Volume Properties
Accessible surface: 686.157	Positive charged surface: 421.496	Negative charged surface: 264.661	Volume: 389.125
Hydrophobic surface: 543.478	Hydrophilic surface: 142.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.