MMsINC Database Search


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

MMsINC code: MMs03714736

Type: Neutral
Formula: C₆H₁₂NO₂S-

SMILES:

S(CCC([NH-])C(O)=O)CC

InChI:

InChI=1/C6H12NO2S/c1-2-10-4-3-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/q-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.72 kcal/mol

Physical Properties
Molecular Weight: 162.233 g/mol	logS: -0.82299	SlogP: 0.8657	Reactive groups: 0

Topological Properties
Globularity: 0.0593913	Sterimol/B1: 2.54333	Sterimol/B2: 2.79423	Sterimol/B3: 3.29333
Sterimol/B4: 4.28877	Sterimol/L: 12.8116

Surface and Volume Properties
Accessible surface: 371.33	Positive charged surface: 238.275	Negative charged surface: 133.055	Volume: 154.5
Hydrophobic surface: 177.782	Hydrophilic surface: 193.548

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	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.