MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03537054

Type: Ionized
Formula: C₆H₇ClN₄O₄S₂-2

SMILES:

Clc1cc(NN)c(S(=O)([O-])=[NH])cc1S(=O)([O-])=[NH]

InChI:

InChI=1/C6H7ClN4O4S2/c7-3-1-4(11-8)6(17(10,14)15)2-5(3)16(9,12)13/h1-2,11H,8H2,(H2-2,9,10,12,13,14,15)/q-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.285 kcal/mol

Physical Properties
Molecular Weight: 298.731 g/mol	logS: -2.32198	SlogP: -0.4312	Reactive groups: 0

Topological Properties
Globularity: 0.0822873	Sterimol/B1: 3.14983	Sterimol/B2: 3.17334	Sterimol/B3: 3.54367
Sterimol/B4: 6.73238	Sterimol/L: 11.2379

Surface and Volume Properties
Accessible surface: 427.297	Positive charged surface: 143.888	Negative charged surface: 283.41	Volume: 204.75
Hydrophobic surface: 148.376	Hydrophilic surface: 278.921

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 1	Acid groups: 6	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:

MMs03537053
PUBCHEM-ZINC06091083