MMsINC Database Search


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

MMsINC code: MMs02172286

Type: Neutral
Formula: C₇H₁₁NO₄S

SMILES:

S1C(C)(C)C(NC1C(O)=O)C(O)=O

InChI:

InChI=1/C7H11NO4S/c1-7(2)3(5(9)10)8-4(13-7)6(11)12/h3-4,8H,1-2H3,(H,9,10)(H,11,12)/t3-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8456 kcal/mol

Physical Properties
Molecular Weight: 205.234 g/mol	logS: -1.02503	SlogP: -0.0347	Reactive groups: 0

Topological Properties
Globularity: 0.188571	Sterimol/B1: 2.25474	Sterimol/B2: 2.6383	Sterimol/B3: 4.04771
Sterimol/B4: 6.06473	Sterimol/L: 10.4244

Surface and Volume Properties
Accessible surface: 364.69	Positive charged surface: 210.339	Negative charged surface: 154.351	Volume: 169.75
Hydrophobic surface: 107.135	Hydrophilic surface: 257.555

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02172287
MAYBRIDGE-ZINC04371021