MMsINC Database Search


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MMsINC code: MMs02800526

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₂S

SMILES:

Clc1ccccc1NC(=O)c1sc(nc1C)NC(=O)c1cc(Cl)ccc1

InChI:

InChI=1/C18H13Cl2N3O2S/c1-10-15(17(25)22-14-8-3-2-7-13(14)20)26-18(21-10)23-16(24)11-5-4-6-12(19)9-11/h2-9H,1H3,(H,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2491 kcal/mol

Physical Properties
Molecular Weight: 406.293 g/mol	logS: -6.73112	SlogP: 5.26292	Reactive groups: 0

Topological Properties
Globularity: 0.00770394	Sterimol/B1: 2.23609	Sterimol/B2: 2.88894	Sterimol/B3: 3.038
Sterimol/B4: 8.77744	Sterimol/L: 19.6468

Surface and Volume Properties
Accessible surface: 632.635	Positive charged surface: 276.186	Negative charged surface: 356.449	Volume: 341
Hydrophobic surface: 540.725	Hydrophilic surface: 91.91

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.