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MMsINC code: MMs00490265

Type: Neutral
Formula: C₁₀H₁₁NO₄S

SMILES:

S1CC(NC1c1cccc(O)c1O)C(O)=O

InChI:

InChI=1/C10H11NO4S/c12-7-3-1-2-5(8(7)13)9-11-6(4-16-9)10(14)15/h1-3,6,9,11-13H,4H2,(H,14,15)/t6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5221 kcal/mol

Physical Properties
Molecular Weight: 241.267 g/mol	logS: -1.41877	SlogP: 0.9815	Reactive groups: 0

Topological Properties
Globularity: 0.0803366	Sterimol/B1: 2.56276	Sterimol/B2: 3.71699	Sterimol/B3: 3.79303
Sterimol/B4: 5.89975	Sterimol/L: 13.2035

Surface and Volume Properties
Accessible surface: 420.938	Positive charged surface: 246.283	Negative charged surface: 174.655	Volume: 203.375
Hydrophobic surface: 181.248	Hydrophilic surface: 239.69

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00490266
CHEMBLOCK-ZINC00053457