MMsINC Database Search


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MMsINC code: MMs01074245

Type: Neutral
Formula: C₈H₅NO₂S₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7825 kcal/mol

Physical Properties
Molecular Weight: 211.265 g/mol	logS: -3.65911	SlogP: 2.2832	Reactive groups: 0

Topological Properties
Globularity: 1.14746e-07	Sterimol/B1: 2.18479	Sterimol/B2: 2.18645	Sterimol/B3: 2.81696
Sterimol/B4: 5.29106	Sterimol/L: 13.2978

Surface and Volume Properties
Accessible surface: 371.92	Positive charged surface: 157.732	Negative charged surface: 214.188	Volume: 171.875
Hydrophobic surface: 184.764	Hydrophilic surface: 187.156

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01074246
CHEMSTAR-ZINC00266169