MMsINC Database Search


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MMsINC code: MMs02662409

Type: Ionized
Formula: C₁₃H₁₁Cl₂N₂O₂S-

SMILES:

Clc1cccc(Cl)c1CNc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C13H11Cl2N2O2S/c14-12-2-1-3-13(15)11(12)8-17-9-4-6-10(7-5-9)20(16,18)19/h1-7,17H,8H2,(H-,16,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3227 kcal/mol

Physical Properties
Molecular Weight: 330.215 g/mol	logS: -4.66882	SlogP: 3.8435	Reactive groups: 0

Topological Properties
Globularity: 0.0782064	Sterimol/B1: 3.05773	Sterimol/B2: 4.0021	Sterimol/B3: 4.22301
Sterimol/B4: 4.78626	Sterimol/L: 16.1185

Surface and Volume Properties
Accessible surface: 519.669	Positive charged surface: 188.203	Negative charged surface: 331.466	Volume: 271.25
Hydrophobic surface: 401.544	Hydrophilic surface: 118.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02662408
PUBCHEM-ZINC00360392