MMsINC Database Search


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MMsINC code: MMs02102995

Type: Neutral
Formula: C₁₂H₁₁Cl₂N₃S

SMILES:

Clc1c(nc(nc1SCc1ccccc1Cl)N)C

InChI:

InChI=1/C12H11Cl2N3S/c1-7-10(14)11(17-12(15)16-7)18-6-8-4-2-3-5-9(8)13/h2-5H,6H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3368 kcal/mol

Physical Properties
Molecular Weight: 300.213 g/mol	logS: -5.49289	SlogP: 4.23272	Reactive groups: 0

Topological Properties
Globularity: 0.0732722	Sterimol/B1: 3.4683	Sterimol/B2: 3.6489	Sterimol/B3: 4.71356
Sterimol/B4: 6.28788	Sterimol/L: 15.2004

Surface and Volume Properties
Accessible surface: 502.818	Positive charged surface: 254.489	Negative charged surface: 248.329	Volume: 254
Hydrophobic surface: 374.557	Hydrophilic surface: 128.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.