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MMsINC code: MMs01589793

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₂S

SMILES:

Clc1ncc(S(=O)(=O)N2CCN(CC2)C\C=C\c2ccccc2)cc1

InChI:

InChI=1/C18H20ClN3O2S/c19-18-9-8-17(15-20-18)25(23,24)22-13-11-21(12-14-22)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6296 kcal/mol

Physical Properties
Molecular Weight: 377.896 g/mol	logS: -3.4063	SlogP: 2.7547	Reactive groups: 0

Topological Properties
Globularity: 0.0984049	Sterimol/B1: 3.817	Sterimol/B2: 4.76698	Sterimol/B3: 5.35851
Sterimol/B4: 5.52267	Sterimol/L: 16.9275

Surface and Volume Properties
Accessible surface: 621.965	Positive charged surface: 341.59	Negative charged surface: 280.374	Volume: 341.625
Hydrophobic surface: 523.988	Hydrophilic surface: 97.977

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01589794
ENAMINE-ZINC05120645