MMsINC Database Search


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MMsINC code: MMs01236214

Type: Neutral
Formula: C₁₉H₁₇ClN₄O₄S

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1

InChI:

InChI=1/C19H17ClN4O4S/c1-13-11-14(20)3-8-17(13)28-12-18(25)23-15-4-6-16(7-5-15)29(26,27)24-19-21-9-2-10-22-19/h2-11H,12H2,1H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3241 kcal/mol

Physical Properties
Molecular Weight: 432.888 g/mol	logS: -5.49289	SlogP: 3.25672	Reactive groups: 0

Topological Properties
Globularity: 0.0230906	Sterimol/B1: 3.18501	Sterimol/B2: 3.22072	Sterimol/B3: 4.03701
Sterimol/B4: 6.92218	Sterimol/L: 21.3481

Surface and Volume Properties
Accessible surface: 676.276	Positive charged surface: 376.044	Negative charged surface: 300.232	Volume: 365.125
Hydrophobic surface: 513.869	Hydrophilic surface: 162.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.