MMsINC Database Search


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MMsINC code: MMs00346171

Type: Neutral
Formula: C₁₆H₁₄ClN₅OS

SMILES:

Clc1cc(C)c(NC(=O)CSc2[nH]nc(n2)-c2ccncc2)cc1

InChI:

InChI=1/C16H14ClN5OS/c1-10-8-12(17)2-3-13(10)19-14(23)9-24-16-20-15(21-22-16)11-4-6-18-7-5-11/h2-8H,9H2,1H3,(H,19,23)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5304 kcal/mol

Physical Properties
Molecular Weight: 359.841 g/mol	logS: -5.92523	SlogP: 3.55932	Reactive groups: 0

Topological Properties
Globularity: 0.0117593	Sterimol/B1: 2.16358	Sterimol/B2: 2.56751	Sterimol/B3: 3.35969
Sterimol/B4: 7.64347	Sterimol/L: 20.1362

Surface and Volume Properties
Accessible surface: 607.059	Positive charged surface: 346.214	Negative charged surface: 260.845	Volume: 315.75
Hydrophobic surface: 441.517	Hydrophilic surface: 165.542

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.