MMsINC Database Search


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MMsINC code: MMs03101342

Type: Neutral
Formula: C₁₉H₁₃ClFN₃S₂

SMILES:

Clc1cccc(F)c1CSc1nnc(n1-c1ccccc1)-c1sccc1

InChI:

InChI=1/C19H13ClFN3S2/c20-15-8-4-9-16(21)14(15)12-26-19-23-22-18(17-10-5-11-25-17)24(19)13-6-2-1-3-7-13/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3858 kcal/mol

Physical Properties
Molecular Weight: 401.917 g/mol	logS: -8.42977	SlogP: 6.347	Reactive groups: 0

Topological Properties
Globularity: 0.0747538	Sterimol/B1: 2.52692	Sterimol/B2: 3.76849	Sterimol/B3: 4.84135
Sterimol/B4: 8.59918	Sterimol/L: 17.6844

Surface and Volume Properties
Accessible surface: 613.077	Positive charged surface: 274.393	Negative charged surface: 338.684	Volume: 344
Hydrophobic surface: 551.234	Hydrophilic surface: 61.843

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.