MMsINC Database Search


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MMsINC code: MMs03649808

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1S(=O)(=O)NCCc1ccncc1

InChI:

InChI=1/C13H12Cl2N2O2S/c14-11-1-2-13(12(15)9-11)20(18,19)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9,17H,5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.853 kcal/mol

Physical Properties
Molecular Weight: 331.223 g/mol	logS: -3.26267	SlogP: 2.90937	Reactive groups: 0

Topological Properties
Globularity: 0.0922649	Sterimol/B1: 3.05328	Sterimol/B2: 4.06104	Sterimol/B3: 4.70713
Sterimol/B4: 5.52584	Sterimol/L: 13.9577

Surface and Volume Properties
Accessible surface: 510.831	Positive charged surface: 250.18	Negative charged surface: 260.652	Volume: 269.25
Hydrophobic surface: 411.946	Hydrophilic surface: 98.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.