MMsINC Database Search


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MMsINC code: MMs00379438

Type: Neutral
Formula: C₁₉H₁₄ClN₃OS

SMILES:

Clc1cc(NC(=O)CSc2nc3c(cc2C#N)cccc3C)ccc1

InChI:

InChI=1/C19H14ClN3OS/c1-12-4-2-5-13-8-14(10-21)19(23-18(12)13)25-11-17(24)22-16-7-3-6-15(20)9-16/h2-9H,11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1536 kcal/mol

Physical Properties
Molecular Weight: 367.86 g/mol	logS: -6.5482	SlogP: 4.7991	Reactive groups: 0

Topological Properties
Globularity: 0.0126484	Sterimol/B1: 2.33735	Sterimol/B2: 2.46697	Sterimol/B3: 3.59249
Sterimol/B4: 9.4916	Sterimol/L: 18.1869

Surface and Volume Properties
Accessible surface: 613.186	Positive charged surface: 292.172	Negative charged surface: 315.704	Volume: 332
Hydrophobic surface: 455.072	Hydrophilic surface: 158.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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.