MMsINC Database Search


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MMsINC code: MMs02200859

Type: Neutral
Formula: C₁₁H₁₁Cl₂N₂OS+

SMILES:

Clc1cc(ccc1Cl)C(=O)C[N+]=1CCSC=1N

InChI:

InChI=1/C11H10Cl2N2OS/c12-8-2-1-7(5-9(8)13)10(16)6-15-3-4-17-11(15)14/h1-2,5,14H,3-4,6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0179 kcal/mol

Physical Properties
Molecular Weight: 290.194 g/mol	logS: -4.598	SlogP: 2.2501	Reactive groups: 0

Topological Properties
Globularity: 0.127942	Sterimol/B1: 2.26742	Sterimol/B2: 2.6048	Sterimol/B3: 4.96549
Sterimol/B4: 4.97941	Sterimol/L: 14.7158

Surface and Volume Properties
Accessible surface: 475.104	Positive charged surface: 230.278	Negative charged surface: 244.826	Volume: 239.125
Hydrophobic surface: 332.654	Hydrophilic surface: 142.45

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.