MMsINC Database Search


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MMsINC code: MMs00836179

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃S

SMILES:

Clc1c(cccc1Cl)Cc1sc(nc1)Nc1ncccc1

InChI:

InChI=1/C15H11Cl2N3S/c16-12-5-3-4-10(14(12)17)8-11-9-19-15(21-11)20-13-6-1-2-7-18-13/h1-7,9H,8H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0358 kcal/mol

Physical Properties
Molecular Weight: 336.246 g/mol	logS: -4.95412	SlogP: 5.17927	Reactive groups: 0

Topological Properties
Globularity: 0.0766257	Sterimol/B1: 3.17811	Sterimol/B2: 3.81664	Sterimol/B3: 4.65755
Sterimol/B4: 5.33628	Sterimol/L: 15.5152

Surface and Volume Properties
Accessible surface: 536.359	Positive charged surface: 276.701	Negative charged surface: 259.658	Volume: 287.5
Hydrophobic surface: 490.089	Hydrophilic surface: 46.27

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.