MMsINC Database Search


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

MMsINC code: MMs00072509

Type: Ionized
Formula: C₁₀H₁₀NO₃S-

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)/p-1/t7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7915 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -2.04117	SlogP: -0.0588	Reactive groups: 0

Topological Properties
Globularity: 0.0547319	Sterimol/B1: 2.52923	Sterimol/B2: 3.0415	Sterimol/B3: 3.13396
Sterimol/B4: 5.78252	Sterimol/L: 12.9649

Surface and Volume Properties
Accessible surface: 394.893	Positive charged surface: 198.138	Negative charged surface: 196.755	Volume: 195.375
Hydrophobic surface: 238.76	Hydrophilic surface: 156.133

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00072508
ASINEX-ZINC00087080