MMsINC Database Search


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MMsINC code: MMs02254597

Type: Neutral
Formula: C₈H₇NO₃S₃

SMILES:

s1c2c(nc1SC)cc(S(O)(=O)=O)cc2

InChI:

InChI=1/C8H7NO3S3/c1-13-8-9-6-4-5(15(10,11)12)2-3-7(6)14-8/h2-4H,1H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9987 kcal/mol

Physical Properties
Molecular Weight: 261.346 g/mol	logS: -3.7432	SlogP: 1.6992	Reactive groups: 0

Topological Properties
Globularity: 0.0237739	Sterimol/B1: 2.79206	Sterimol/B2: 2.84089	Sterimol/B3: 3.59602
Sterimol/B4: 4.48959	Sterimol/L: 14.1915

Surface and Volume Properties
Accessible surface: 422.132	Positive charged surface: 165.129	Negative charged surface: 257.004	Volume: 198.125
Hydrophobic surface: 218.25	Hydrophilic surface: 203.882

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

MMs02254598
NCID-ZINC01601715