MMsINC Database Search


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MMsINC code: MMs00145728

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)Cc2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3162 kcal/mol

Physical Properties
Molecular Weight: 351.858 g/mol	logS: -2.74214	SlogP: 2.5079	Reactive groups: 0

Topological Properties
Globularity: 0.0997907	Sterimol/B1: 2.47919	Sterimol/B2: 3.4972	Sterimol/B3: 5.44866
Sterimol/B4: 5.92594	Sterimol/L: 16.5998

Surface and Volume Properties
Accessible surface: 572.245	Positive charged surface: 331.753	Negative charged surface: 240.492	Volume: 312.875
Hydrophobic surface: 504.704	Hydrophilic surface: 67.541

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

MMs00145729
ASINEX-ZINC00652171