MMsINC Database Search


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MMsINC code: MMs03431089

Type: Neutral
Formula: C₁₂H₉ClN₄OS

SMILES:

Clc1nc(Sc2cc(OC)ccc2)c2nc[nH]c2n1

InChI:

InChI=1/C12H9ClN4OS/c1-18-7-3-2-4-8(5-7)19-11-9-10(15-6-14-9)16-12(13)17-11/h2-6H,1H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2599 kcal/mol

Physical Properties
Molecular Weight: 292.75 g/mol	logS: -6.01487	SlogP: 3.1661	Reactive groups: 1

Topological Properties
Globularity: 0.0931126	Sterimol/B1: 2.73941	Sterimol/B2: 2.85862	Sterimol/B3: 5.37955
Sterimol/B4: 5.57708	Sterimol/L: 14.5318

Surface and Volume Properties
Accessible surface: 490.911	Positive charged surface: 293.516	Negative charged surface: 197.395	Volume: 243.5
Hydrophobic surface: 362.708	Hydrophilic surface: 128.203

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.