MMsINC Database Search


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MMsINC code: MMs01698278

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₃S

SMILES:

Clc1ccc(NC(=O)c2cc(nc3c2cccc3)C)cc1S(=O)(=O)N(C)C

InChI:

InChI=1/C19H18ClN3O3S/c1-12-10-15(14-6-4-5-7-17(14)21-12)19(24)22-13-8-9-16(20)18(11-13)27(25,26)23(2)3/h4-11H,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2303 kcal/mol

Physical Properties
Molecular Weight: 403.89 g/mol	logS: -4.90465	SlogP: 3.69922	Reactive groups: 0

Topological Properties
Globularity: 0.0233977	Sterimol/B1: 1.969	Sterimol/B2: 3.09317	Sterimol/B3: 4.06615
Sterimol/B4: 8.87195	Sterimol/L: 18.1083

Surface and Volume Properties
Accessible surface: 623.85	Positive charged surface: 359.955	Negative charged surface: 258.784	Volume: 350.375
Hydrophobic surface: 522.722	Hydrophilic surface: 101.128

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.