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MMsINC code: MMs01423634

Type: Neutral
Formula: C₁₀H₈NO₃S-

SMILES:

S=C(N)\C(=C\c1ccccc1O)\C(=O)[O-]

InChI:

InChI=1/C10H9NO3S/c11-9(15)7(10(13)14)5-6-3-1-2-4-8(6)12/h1-5,12H,(H2,11,15)(H,13,14)/p-1/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.60648 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -3.10014	SlogP: -0.1884	Reactive groups: 0

Topological Properties
Globularity: 0.0814595	Sterimol/B1: 2.66979	Sterimol/B2: 2.92885	Sterimol/B3: 4.67026
Sterimol/B4: 5.24995	Sterimol/L: 12.4364

Surface and Volume Properties
Accessible surface: 401.37	Positive charged surface: 174.052	Negative charged surface: 227.318	Volume: 191.5
Hydrophobic surface: 184.55	Hydrophilic surface: 216.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01423635
ENAMINE-ZINC03407345