MMsINC Database Search


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MMsINC code: MMs02175137

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃OS

SMILES:

Clc1cc(\N=C\2/SCC(=O)N/2Cc2cccnc2)cc(Cl)c1

InChI:

InChI=1/C15H11Cl2N3OS/c16-11-4-12(17)6-13(5-11)19-15-20(14(21)9-22-15)8-10-2-1-3-18-7-10/h1-7H,8-9H2/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2574 kcal/mol

Physical Properties
Molecular Weight: 352.245 g/mol	logS: -5.13808	SlogP: 4.4179	Reactive groups: 0

Topological Properties
Globularity: 0.157283	Sterimol/B1: 2.43347	Sterimol/B2: 4.44594	Sterimol/B3: 4.67835
Sterimol/B4: 8.37954	Sterimol/L: 13.9955

Surface and Volume Properties
Accessible surface: 542.704	Positive charged surface: 264.524	Negative charged surface: 278.18	Volume: 294.25
Hydrophobic surface: 451.729	Hydrophilic surface: 90.975

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.