MMsINC Database Search


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MMsINC code: MMs01678966

Type: Neutral
Formula: C₁₉H₁₄ClN₃S

SMILES:

Clc1ccccc1\N=C/1\N=CNc2scc(c\12)-c1ccc(cc1)C

InChI:

InChI=1/C19H14ClN3S/c1-12-6-8-13(9-7-12)14-10-24-19-17(14)18(21-11-22-19)23-16-5-3-2-4-15(16)20/h2-11H,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.153 kcal/mol

Physical Properties
Molecular Weight: 351.861 g/mol	logS: -7.60596	SlogP: 5.90902	Reactive groups: 0

Topological Properties
Globularity: 0.0800345	Sterimol/B1: 2.97451	Sterimol/B2: 3.77607	Sterimol/B3: 3.8581
Sterimol/B4: 9.04265	Sterimol/L: 12.7738

Surface and Volume Properties
Accessible surface: 544.887	Positive charged surface: 290.371	Negative charged surface: 254.516	Volume: 319
Hydrophobic surface: 480.597	Hydrophilic surface: 64.29

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

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Ions/Tautomers related molecules: no related molecules available.