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MMsINC code: MMs00713612

Type: Neutral
Formula: C₁₁H₁₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C11H12N2O3S/c1-2-5-12-11(17)13-7-3-4-9(14)8(6-7)10(15)16/h2-4,6,14H,1,5H2,(H,15,16)(H2,12,13,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8693 kcal/mol

Physical Properties
Molecular Weight: 252.294 g/mol	logS: -2.74851	SlogP: 1.5628	Reactive groups: 0

Topological Properties
Globularity: 0.0302649	Sterimol/B1: 2.95479	Sterimol/B2: 3.3713	Sterimol/B3: 4.57007
Sterimol/B4: 5.027	Sterimol/L: 15.2756

Surface and Volume Properties
Accessible surface: 465.861	Positive charged surface: 271.946	Negative charged surface: 193.915	Volume: 225.375
Hydrophobic surface: 187.124	Hydrophilic surface: 278.737

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

MMs00713613
CHEMBRIDGE-ZINC02703234