MMsINC Database Search


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MMsINC code: MMs02491372

Type: Neutral
Formula: C₁₅H₁₄ClN₃OS

SMILES:

Clc1ccc(NC(=O)N/C(/SC)=N\c2ccccc2)cc1

InChI:

InChI=1/C15H14ClN3OS/c1-21-15(18-12-5-3-2-4-6-12)19-14(20)17-13-9-7-11(16)8-10-13/h2-10H,1H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2039 kcal/mol

Physical Properties
Molecular Weight: 319.816 g/mol	logS: -5.51626	SlogP: 4.5122	Reactive groups: 0

Topological Properties
Globularity: 0.0658607	Sterimol/B1: 2.49172	Sterimol/B2: 2.62147	Sterimol/B3: 5.18522
Sterimol/B4: 5.89841	Sterimol/L: 17.781

Surface and Volume Properties
Accessible surface: 548.946	Positive charged surface: 275.228	Negative charged surface: 273.718	Volume: 286.625
Hydrophobic surface: 452.178	Hydrophilic surface: 96.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.