MMsINC Database Search


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MMsINC code: MMs01842771

Type: Neutral
Formula: C₁₆H₁₃ClFN₃S₂

SMILES:

Clc1cccc(F)c1CSc1nnc(n1CC=C)-c1sccc1

InChI:

InChI=1/C16H13ClFN3S2/c1-2-8-21-15(14-7-4-9-22-14)19-20-16(21)23-10-11-12(17)5-3-6-13(11)18/h2-7,9H,1,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2931 kcal/mol

Physical Properties
Molecular Weight: 365.884 g/mol	logS: -7.10214	SlogP: 5.8102	Reactive groups: 0

Topological Properties
Globularity: 0.0526007	Sterimol/B1: 2.27759	Sterimol/B2: 3.80169	Sterimol/B3: 4.17859
Sterimol/B4: 7.71266	Sterimol/L: 17.7322

Surface and Volume Properties
Accessible surface: 581.452	Positive charged surface: 259.714	Negative charged surface: 321.738	Volume: 316.125
Hydrophobic surface: 468.536	Hydrophilic surface: 112.916

Pharmacophoric Properties
Hydrogen bond donors: 0	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.