MMsINC Database Search


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MMsINC code: MMs00049430

Type: Neutral
Formula: C₆H₈ClN₃O₄S₂

SMILES:

Clc1cc(N)c(S(=O)(=O)N)cc1S(=O)(=O)N

InChI:

InChI=1/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.0059 kcal/mol

Physical Properties
Molecular Weight: 285.732 g/mol	logS: -2.29327	SlogP: -0.783	Reactive groups: 0

Topological Properties
Globularity: 0.0821371	Sterimol/B1: 2.56002	Sterimol/B2: 3.38457	Sterimol/B3: 3.61743
Sterimol/B4: 6.31759	Sterimol/L: 11.7332

Surface and Volume Properties
Accessible surface: 410.84	Positive charged surface: 174.802	Negative charged surface: 236.039	Volume: 196.125
Hydrophobic surface: 118.803	Hydrophilic surface: 292.037

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

MMs00049431
APOLLO-ZINC01530783