MMsINC Database Search


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

MMsINC code: MMs02367291

Type: Ionized
Formula: C₇H₁₆NO₂S₂+

SMILES:

S(CC([NH3+])C(OCC)=O)CSC

InChI:

InChI=1/C7H15NO2S2/c1-3-10-7(9)6(8)4-12-5-11-2/h6H,3-5,8H2,1-2H3/p+1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4325 kcal/mol

Physical Properties
Molecular Weight: 210.342 g/mol	logS: -1.68215	SlogP: 0.2137	Reactive groups: 0

Topological Properties
Globularity: 0.0699542	Sterimol/B1: 2.37824	Sterimol/B2: 3.22931	Sterimol/B3: 3.41148
Sterimol/B4: 5.93345	Sterimol/L: 13.9967

Surface and Volume Properties
Accessible surface: 443.076	Positive charged surface: 305.216	Negative charged surface: 137.86	Volume: 200.375
Hydrophobic surface: 255.851	Hydrophilic surface: 187.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02367290
NCID-ZINC01761015