MMsINC Database Search


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MMsINC code: MMs00202262

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)Cc2cccnc2)cc1

InChI:

InChI=1/C16H18ClN3O2S/c17-15-3-5-16(6-4-15)23(21,22)20-10-8-19(9-11-20)13-14-2-1-7-18-12-14/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3471 kcal/mol

Physical Properties
Molecular Weight: 351.858 g/mol	logS: -2.58922	SlogP: 2.5079	Reactive groups: 0

Topological Properties
Globularity: 0.146122	Sterimol/B1: 3.1982	Sterimol/B2: 4.35599	Sterimol/B3: 4.4908
Sterimol/B4: 6.48656	Sterimol/L: 15.5504

Surface and Volume Properties
Accessible surface: 559.073	Positive charged surface: 339.93	Negative charged surface: 219.143	Volume: 310.25
Hydrophobic surface: 479.128	Hydrophilic surface: 79.945

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

MMs00202263
ASINEX-ZINC00872154