MMsINC Database Search


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MMsINC code: MMs01238321

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₄S₂

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)cc1

InChI:

InChI=1/C18H16ClN3O4S2/c1-12-10-13(19)2-7-16(12)26-11-17(23)21-14-3-5-15(6-4-14)28(24,25)22-18-20-8-9-27-18/h2-10H,11H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4948 kcal/mol

Physical Properties
Molecular Weight: 437.928 g/mol	logS: -5.45966	SlogP: 3.92322	Reactive groups: 0

Topological Properties
Globularity: 0.0241811	Sterimol/B1: 2.95434	Sterimol/B2: 3.25162	Sterimol/B3: 3.99624
Sterimol/B4: 7.05141	Sterimol/L: 20.7746

Surface and Volume Properties
Accessible surface: 666.09	Positive charged surface: 339.813	Negative charged surface: 326.277	Volume: 361
Hydrophobic surface: 504.833	Hydrophilic surface: 161.257

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.