MMsINC Database Search


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MMsINC code: MMs01280581

Type: Neutral
Formula: C₁₃H₁₂ClN₃OS

SMILES:

Clc1ncccc1NC(=S)Nc1cc(OC)ccc1

InChI:

InChI=1/C13H12ClN3OS/c1-18-10-5-2-4-9(8-10)16-13(19)17-11-6-3-7-15-12(11)14/h2-8H,1H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.723 kcal/mol

Physical Properties
Molecular Weight: 293.778 g/mol	logS: -4.30648	SlogP: 3.5525	Reactive groups: 0

Topological Properties
Globularity: 0.0568733	Sterimol/B1: 2.24315	Sterimol/B2: 3.61624	Sterimol/B3: 4.42594
Sterimol/B4: 4.45744	Sterimol/L: 16.4042

Surface and Volume Properties
Accessible surface: 497.149	Positive charged surface: 290.674	Negative charged surface: 206.475	Volume: 256.5
Hydrophobic surface: 388.207	Hydrophilic surface: 108.942

Pharmacophoric Properties
Hydrogen bond donors: 2	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.