MMsINC Database Search


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

MMsINC code: MMs03027034

Type: Ionized
Formula: C₁₃H₁₅O₂S₂-

SMILES:

S1CCCSC1c1ccc(cc1)C(C(=O)[O-])C

InChI:

InChI=1/C13H16O2S2/c1-9(12(14)15)10-3-5-11(6-4-10)13-16-7-2-8-17-13/h3-6,9,13H,2,7-8H2,1H3,(H,14,15)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3253 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -4.06663	SlogP: 2.5042	Reactive groups: 0

Topological Properties
Globularity: 0.0863246	Sterimol/B1: 2.50833	Sterimol/B2: 2.51646	Sterimol/B3: 4.53025
Sterimol/B4: 4.86485	Sterimol/L: 14.6404

Surface and Volume Properties
Accessible surface: 476.963	Positive charged surface: 273.712	Negative charged surface: 203.252	Volume: 250.375
Hydrophobic surface: 312.121	Hydrophilic surface: 164.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs03027033
PUBCHEM-ZINC03629841