MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00072502

Type: Neutral
Formula: C₁₀H₁₁NO₃S

SMILES:

S1CC(NC1c1ccccc1O)C(O)=O

InChI:

InChI=1/C10H11NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,9,11-12H,5H2,(H,13,14)/t7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6431 kcal/mol

Physical Properties
Molecular Weight: 225.268 g/mol	logS: -1.78072	SlogP: 1.2759	Reactive groups: 0

Topological Properties
Globularity: 0.0787247	Sterimol/B1: 2.53522	Sterimol/B2: 3.31917	Sterimol/B3: 3.85308
Sterimol/B4: 5.90711	Sterimol/L: 12.6525

Surface and Volume Properties
Accessible surface: 405.57	Positive charged surface: 232.521	Negative charged surface: 173.048	Volume: 198.375
Hydrophobic surface: 216.135	Hydrophilic surface: 189.435

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00072503
ASINEX-ZINC00087071