MMsINC Database Search


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MMsINC code: MMs01527201

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(NS(=O)(=O)c2cc(N)c(Cl)cc2)ccc1C

InChI:

InChI=1/C13H12Cl2N2O2S/c1-8-2-3-9(6-12(8)15)17-20(18,19)10-4-5-11(14)13(16)7-10/h2-7,17H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5318 kcal/mol

Physical Properties
Molecular Weight: 331.223 g/mol	logS: -4.39665	SlogP: 3.68482	Reactive groups: 0

Topological Properties
Globularity: 0.193587	Sterimol/B1: 3.65765	Sterimol/B2: 3.82702	Sterimol/B3: 4.64917
Sterimol/B4: 6.55731	Sterimol/L: 13.3161

Surface and Volume Properties
Accessible surface: 505.805	Positive charged surface: 221.124	Negative charged surface: 284.681	Volume: 269.5
Hydrophobic surface: 371.602	Hydrophilic surface: 134.203

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.