MMsINC Database Search


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MMsINC code: MMs01074246

Type: Ionized
Formula: C₈H₄NO₂S₂-

SMILES:

s1c2cc(ccc2nc1S)C(=O)[O-]

InChI:

InChI=1/C8H5NO2S2/c10-7(11)4-1-2-5-6(3-4)13-8(12)9-5/h1-3H,(H,9,12)(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0877 kcal/mol

Physical Properties
Molecular Weight: 210.257 g/mol	logS: -3.91956	SlogP: 0.9485	Reactive groups: 0

Topological Properties
Globularity: 1.51079e-08	Sterimol/B1: 2.18477	Sterimol/B2: 2.18576	Sterimol/B3: 2.83636
Sterimol/B4: 5.27458	Sterimol/L: 12.7505

Surface and Volume Properties
Accessible surface: 363.957	Positive charged surface: 125.656	Negative charged surface: 238.301	Volume: 167
Hydrophobic surface: 183.971	Hydrophilic surface: 179.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01074245
CHEMSTAR-ZINC00266169