MMsINC Database Search


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

MMsINC code: MMs03210701

Type: Ionized
Formula: C₇H₁₀NO₃S₂-

SMILES:

S1CC(N(C1)C(=O)C(S)C)C(=O)[O-]

InChI:

InChI=1/C7H11NO3S2/c1-4(12)6(9)8-3-13-2-5(8)7(10)11/h4-5,12H,2-3H2,1H3,(H,10,11)/p-1/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1149 kcal/mol

Physical Properties
Molecular Weight: 220.293 g/mol	logS: -2.0753	SlogP: -1.0439	Reactive groups: 1

Topological Properties
Globularity: 0.137895	Sterimol/B1: 2.98564	Sterimol/B2: 3.36177	Sterimol/B3: 3.43682
Sterimol/B4: 5.03303	Sterimol/L: 10.83

Surface and Volume Properties
Accessible surface: 385.025	Positive charged surface: 188.057	Negative charged surface: 196.968	Volume: 185.75
Hydrophobic surface: 162.945	Hydrophilic surface: 222.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03210700
PUBCHEM-ZINC05138704