MMsINC Database Search


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MMsINC code: MMs00143994

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ccccc1N(S(=O)(=O)c1ccccc1)CC(=O)NCc1cccnc1

InChI:

InChI=1/C20H18ClN3O3S/c21-18-10-4-5-11-19(18)24(28(26,27)17-8-2-1-3-9-17)15-20(25)23-14-16-7-6-12-22-13-16/h1-13H,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8132 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -4.53892	SlogP: 3.5131	Reactive groups: 0

Topological Properties
Globularity: 0.0672849	Sterimol/B1: 2.93339	Sterimol/B2: 3.051	Sterimol/B3: 4.82697
Sterimol/B4: 9.67939	Sterimol/L: 17.3832

Surface and Volume Properties
Accessible surface: 635.961	Positive charged surface: 362.982	Negative charged surface: 272.979	Volume: 366
Hydrophobic surface: 532.005	Hydrophilic surface: 103.956

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.