MMsINC Database Search


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MMsINC code: MMs02675903

Type: Neutral
Formula: C₈H₈ClN₃OS

SMILES:

Clc1cc(NC(=O)NC(=S)N)ccc1

InChI:

InChI=1/C8H8ClN3OS/c9-5-2-1-3-6(4-5)11-8(13)12-7(10)14/h1-4H,(H4,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0989 kcal/mol

Physical Properties
Molecular Weight: 229.691 g/mol	logS: -3.55039	SlogP: 1.7051	Reactive groups: 0

Topological Properties
Globularity: 0.0172368	Sterimol/B1: 2.20341	Sterimol/B2: 2.77209	Sterimol/B3: 3.55343
Sterimol/B4: 5.35927	Sterimol/L: 13.6098

Surface and Volume Properties
Accessible surface: 410.826	Positive charged surface: 194.599	Negative charged surface: 216.227	Volume: 189.75
Hydrophobic surface: 215.594	Hydrophilic surface: 195.232

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.