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MMsINC code: MMs02311310

Type: Neutral
Formula: C₉H₉NO₃S

SMILES:

S(O)(=O)(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C9H9NO3S/c11-14(12,13)6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10H,6H2,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7763 kcal/mol

Physical Properties
Molecular Weight: 211.241 g/mol	logS: -1.66889	SlogP: 1.2564	Reactive groups: 0

Topological Properties
Globularity: 0.0766772	Sterimol/B1: 2.5238	Sterimol/B2: 2.84627	Sterimol/B3: 3.26888
Sterimol/B4: 6.05474	Sterimol/L: 11.8317

Surface and Volume Properties
Accessible surface: 380.717	Positive charged surface: 191.892	Negative charged surface: 184.393	Volume: 177.375
Hydrophobic surface: 221.289	Hydrophilic surface: 159.428

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02311311
NCID-ZINC01676045