MMsINC Database Search


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MMsINC code: MMs03786192

Type: Neutral
Formula: C₁₁H₉Cl₂N₃S

SMILES:

Clc1cc(ccc1)CSc1nc(N)cc(Cl)n1

InChI:

InChI=1/C11H9Cl2N3S/c12-8-3-1-2-7(4-8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.370629 kcal/mol

Physical Properties
Molecular Weight: 286.186 g/mol	logS: -5.49076	SlogP: 3.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0760778	Sterimol/B1: 2.43255	Sterimol/B2: 3.68904	Sterimol/B3: 5.40629
Sterimol/B4: 5.903	Sterimol/L: 14.8701

Surface and Volume Properties
Accessible surface: 493.004	Positive charged surface: 209.655	Negative charged surface: 283.349	Volume: 237.875
Hydrophobic surface: 340.064	Hydrophilic surface: 152.94

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.