MMsINC Database Search


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MMsINC code: MMs02134360

Type: Neutral
Formula: C₈H₈Cl₂N₂S

SMILES:

Clc1cc(NC(=S)NC)ccc1Cl

InChI:

InChI=1/C8H8Cl2N2S/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7638 kcal/mol

Physical Properties
Molecular Weight: 235.138 g/mol	logS: -4.11341	SlogP: 2.9096	Reactive groups: 0

Topological Properties
Globularity: 0.0385844	Sterimol/B1: 2.76769	Sterimol/B2: 2.92204	Sterimol/B3: 3.64427
Sterimol/B4: 4.33535	Sterimol/L: 13.4292

Surface and Volume Properties
Accessible surface: 404.71	Positive charged surface: 192.93	Negative charged surface: 211.781	Volume: 192.375
Hydrophobic surface: 307.677	Hydrophilic surface: 97.033

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.