MMsINC Database Search


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MMsINC code: MMs02774591

Type: Neutral
Formula: C₁₈H₂₆ClN₃O₅S

SMILES:

Clc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C18H26ClN3O5S/c1-12(2)10-21-28(25,26)14-3-4-16(15(19)9-14)27-11-17(23)22-7-5-13(6-8-22)18(20)24/h3-4,9,12-13,21H,5-8,10-11H2,1-2H3,(H2,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5131 kcal/mol

Physical Properties
Molecular Weight: 431.941 g/mol	logS: -3.39228	SlogP: 1.377	Reactive groups: 0

Topological Properties
Globularity: 0.0574205	Sterimol/B1: 2.2049	Sterimol/B2: 3.59923	Sterimol/B3: 6.1779
Sterimol/B4: 6.8857	Sterimol/L: 20.0478

Surface and Volume Properties
Accessible surface: 693.961	Positive charged surface: 417.498	Negative charged surface: 276.464	Volume: 380.5
Hydrophobic surface: 440.424	Hydrophilic surface: 253.537

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.