MMsINC Database Search


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

MMsINC code: MMs00290771

Type: Neutral
Formula: C₇H₁₃NO₄S

SMILES:

S1(=O)(=O)CC(NCCC(O)=O)CC1

InChI:

InChI=1/C7H13NO4S/c9-7(10)1-3-8-6-2-4-13(11,12)5-6/h6,8H,1-5H2,(H,9,10)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0949562 kcal/mol

Physical Properties
Molecular Weight: 207.25 g/mol	logS: 0.30298	SlogP: -0.7622	Reactive groups: 0

Topological Properties
Globularity: 0.0783874	Sterimol/B1: 2.37663	Sterimol/B2: 3.00064	Sterimol/B3: 3.36357
Sterimol/B4: 5.0594	Sterimol/L: 12.913

Surface and Volume Properties
Accessible surface: 393.901	Positive charged surface: 238.847	Negative charged surface: 155.054	Volume: 175
Hydrophobic surface: 202.137	Hydrophilic surface: 191.764

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.