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MMsINC code: MMs02544711

Type: Neutral
Formula: C₈H₈N₂O₃S

SMILES:

S=C(Nc1cc(O)c(cc1)C(O)=O)N

InChI:

InChI=1/C8H8N2O3S/c9-8(14)10-4-1-2-5(7(12)13)6(11)3-4/h1-3,11H,(H,12,13)(H3,9,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9976 kcal/mol

Physical Properties
Molecular Weight: 212.229 g/mol	logS: -2.1767	SlogP: 0.7459	Reactive groups: 0

Topological Properties
Globularity: 0.0225641	Sterimol/B1: 2.47178	Sterimol/B2: 2.53776	Sterimol/B3: 3.52445
Sterimol/B4: 5.61447	Sterimol/L: 12.7593

Surface and Volume Properties
Accessible surface: 382.377	Positive charged surface: 216.871	Negative charged surface: 165.506	Volume: 176.625
Hydrophobic surface: 103.204	Hydrophilic surface: 279.173

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02544712
OAKWOOD-ZINC02528931