MMsINC Database Search


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MMsINC code: MMs02999652

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₄S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)ccc1Oc1ncccn1

InChI:

InChI=1/C18H15ClN4O4S/c1-12(24)22-13-3-6-15(7-4-13)28(25,26)23-14-5-8-17(16(19)11-14)27-18-20-9-2-10-21-18/h2-11,23H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8752 kcal/mol

Physical Properties
Molecular Weight: 418.861 g/mol	logS: -5.27777	SlogP: 3.6815	Reactive groups: 0

Topological Properties
Globularity: 0.114393	Sterimol/B1: 3.25126	Sterimol/B2: 3.94512	Sterimol/B3: 4.40772
Sterimol/B4: 9.82888	Sterimol/L: 14.3165

Surface and Volume Properties
Accessible surface: 626.669	Positive charged surface: 342.937	Negative charged surface: 283.732	Volume: 348.875
Hydrophobic surface: 470.646	Hydrophilic surface: 156.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.