MMsINC Database Search


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MMsINC code: MMs00186315

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₄S₂

SMILES:

Clc1cc(N)c(S(=O)(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccccc1

InChI:

InChI=1/C18H16ClN3O4S2/c19-15-11-16(20)18(28(25,26)22-14-9-5-2-6-10-14)12-17(15)27(23,24)21-13-7-3-1-4-8-13/h1-12,21-22H,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4051 kcal/mol

Physical Properties
Molecular Weight: 437.928 g/mol	logS: -5.16373	SlogP: 3.5238	Reactive groups: 0

Topological Properties
Globularity: 0.199524	Sterimol/B1: 2.78385	Sterimol/B2: 4.8409	Sterimol/B3: 5.11629
Sterimol/B4: 7.16916	Sterimol/L: 14.8282

Surface and Volume Properties
Accessible surface: 612.962	Positive charged surface: 293.349	Negative charged surface: 319.614	Volume: 355.5
Hydrophobic surface: 424.054	Hydrophilic surface: 188.908

Pharmacophoric Properties
Hydrogen bond donors: 3	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.