MMsINC Database Search


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MMsINC code: MMs00143598

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₄S

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1

InChI:

InChI=1/C18H15ClN4O4S/c19-13-2-6-15(7-3-13)27-12-17(24)22-14-4-8-16(9-5-14)28(25,26)23-18-20-10-1-11-21-18/h1-11H,12H2,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8854 kcal/mol

Physical Properties
Molecular Weight: 418.861 g/mol	logS: -5.33242	SlogP: 2.9483	Reactive groups: 0

Topological Properties
Globularity: 0.0270875	Sterimol/B1: 2.53044	Sterimol/B2: 3.01722	Sterimol/B3: 4.0631
Sterimol/B4: 7.78022	Sterimol/L: 21.1684

Surface and Volume Properties
Accessible surface: 652.529	Positive charged surface: 346.699	Negative charged surface: 305.831	Volume: 349.5
Hydrophobic surface: 483.75	Hydrophilic surface: 168.779

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.