MMsINC Database Search


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MMsINC code: MMs02345927

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂O₂S

SMILES:

Clc1cc(N)ccc1S(=O)(=O)c1ccc(N)cc1Cl

InChI:

InChI=1/C12H10Cl2N2O2S/c13-9-5-7(15)1-3-11(9)19(17,18)12-4-2-8(16)6-10(12)14/h1-6H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6552 kcal/mol

Physical Properties
Molecular Weight: 317.196 g/mol	logS: -4.25977	SlogP: 2.9906	Reactive groups: 0

Topological Properties
Globularity: 0.163856	Sterimol/B1: 3.6061	Sterimol/B2: 3.60908	Sterimol/B3: 4.35472
Sterimol/B4: 5.43765	Sterimol/L: 13.4201

Surface and Volume Properties
Accessible surface: 461.553	Positive charged surface: 219.652	Negative charged surface: 241.9	Volume: 251.375
Hydrophobic surface: 285.883	Hydrophilic surface: 175.67

Pharmacophoric Properties
Hydrogen bond donors: 2	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.