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MMsINC code: MMs02800517

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₂S

SMILES:

Clc1cc(NC(=O)c2sc(nc2C)NC(=O)c2ccc(Cl)cc2)ccc1

InChI:

InChI=1/C18H13Cl2N3O2S/c1-10-15(17(25)22-14-4-2-3-13(20)9-14)26-18(21-10)23-16(24)11-5-7-12(19)8-6-11/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)=76.3505 kcal/mol

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

Topological Properties
Globularity: 0.0110406	Sterimol/B1: 2.23568	Sterimol/B2: 2.35068	Sterimol/B3: 4.005
Sterimol/B4: 8.1618	Sterimol/L: 20.8174

Surface and Volume Properties
Accessible surface: 638.492	Positive charged surface: 275.313	Negative charged surface: 363.178	Volume: 340.5
Hydrophobic surface: 539.874	Hydrophilic surface: 98.618

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.