MMsINC Database Search


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MMsINC code: MMs01023089

Type: Neutral
Formula: C₁₂H₁₂ClN₃O₄S₂

SMILES:

Clc1cc(NS(=O)(=O)c2cc(S(=O)(=O)N)c(N)cc2)ccc1

InChI:

InChI=1/C12H12ClN3O4S2/c13-8-2-1-3-9(6-8)16-22(19,20)10-4-5-11(14)12(7-10)21(15,17)18/h1-7,16H,14H2,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3504 kcal/mol

Physical Properties
Molecular Weight: 361.83 g/mol	logS: -3.7285	SlogP: 1.3704	Reactive groups: 0

Topological Properties
Globularity: 0.236043	Sterimol/B1: 2.40831	Sterimol/B2: 2.93091	Sterimol/B3: 5.70837
Sterimol/B4: 6.53331	Sterimol/L: 13.7445

Surface and Volume Properties
Accessible surface: 522.803	Positive charged surface: 228.026	Negative charged surface: 294.776	Volume: 274.875
Hydrophobic surface: 274.514	Hydrophilic surface: 248.289

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01023090
CHEMDIV-ZINC06785048