MMsINC Database Search


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

MMsINC code: MMs03754561

Type: Ionized
Formula: C₉H₁₀NO₄S-

SMILES:

S(=O)(=O)([O-])CCNC(=O)c1ccccc1

InChI:

InChI=1/C9H11NO4S/c11-9(8-4-2-1-3-5-8)10-6-7-15(12,13)14/h1-5H,6-7H2,(H,10,11)(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8933 kcal/mol

Physical Properties
Molecular Weight: 228.248 g/mol	logS: -1.62308	SlogP: -0.0384	Reactive groups: 0

Topological Properties
Globularity: 0.0293246	Sterimol/B1: 2.91704	Sterimol/B2: 3.16489	Sterimol/B3: 3.42762
Sterimol/B4: 4.42828	Sterimol/L: 14.0373

Surface and Volume Properties
Accessible surface: 415.881	Positive charged surface: 191.682	Negative charged surface: 224.199	Volume: 192.75
Hydrophobic surface: 253.246	Hydrophilic surface: 162.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03754560
PUBCHEM-ZINC06474629