MMsINC Database Search


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MMsINC code: MMs00133904

Type: Neutral
Formula: C₁₄H₁₂ClN₅OS

SMILES:

Clc1cccc(NC(=O)CSc2nc(N)c(cn2)C#N)c1C

InChI:

InChI=1/C14H12ClN5OS/c1-8-10(15)3-2-4-11(8)19-12(21)7-22-14-18-6-9(5-16)13(17)20-14/h2-4,6H,7H2,1H3,(H,19,21)(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5246 kcal/mol

Physical Properties
Molecular Weight: 333.803 g/mol	logS: -5.18514	SlogP: 2.6231	Reactive groups: 0

Topological Properties
Globularity: 0.0131751	Sterimol/B1: 2.04632	Sterimol/B2: 2.45238	Sterimol/B3: 3.05341
Sterimol/B4: 6.60769	Sterimol/L: 18.5331

Surface and Volume Properties
Accessible surface: 562.72	Positive charged surface: 304.134	Negative charged surface: 258.586	Volume: 287.125
Hydrophobic surface: 322.217	Hydrophilic surface: 240.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.