MMsINC Database Search


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MMsINC code: MMs00167103

Type: Neutral
Formula: C₂₀H₁₉ClN₄O₄S

SMILES:

Clc1ccc(OC(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)(C)C)cc1

InChI:

InChI=1/C20H19ClN4O4S/c1-20(2,29-16-8-4-14(21)5-9-16)18(26)24-15-6-10-17(11-7-15)30(27,28)25-19-22-12-3-13-23-19/h3-13H,1-2H3,(H,24,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2027 kcal/mol

Physical Properties
Molecular Weight: 446.915 g/mol	logS: -5.98684	SlogP: 3.7269	Reactive groups: 0

Topological Properties
Globularity: 0.0680711	Sterimol/B1: 2.60331	Sterimol/B2: 3.09048	Sterimol/B3: 4.8063
Sterimol/B4: 8.07066	Sterimol/L: 18.4022

Surface and Volume Properties
Accessible surface: 675.777	Positive charged surface: 362.119	Negative charged surface: 313.658	Volume: 378.5
Hydrophobic surface: 506.376	Hydrophilic surface: 169.401

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.