MMsINC Database Search


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MMsINC code: MMs02131183

Type: Neutral
Formula: C₉H₈Cl₂N₂S

SMILES:

Clc1cccc(Cl)c1\N=C\1/SCCN/1

InChI:

InChI=1/C9H8Cl2N2S/c10-6-2-1-3-7(11)8(6)13-9-12-4-5-14-9/h1-3H,4-5H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5916 kcal/mol

Physical Properties
Molecular Weight: 247.149 g/mol	logS: -4.347	SlogP: 3.3173	Reactive groups: 0

Topological Properties
Globularity: 0.117315	Sterimol/B1: 2.87184	Sterimol/B2: 3.82008	Sterimol/B3: 4.75473
Sterimol/B4: 4.76314	Sterimol/L: 11.7214

Surface and Volume Properties
Accessible surface: 413.92	Positive charged surface: 204.222	Negative charged surface: 209.697	Volume: 202.5
Hydrophobic surface: 334.988	Hydrophilic surface: 78.932

Pharmacophoric Properties
Hydrogen bond donors: 1	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.