MMsINC Database Search


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MMsINC code: MMs00867425

Type: Ionized
Formula: C₁₁H₁₀NO₂S₂-

SMILES:

s1c2c(nc1SCCCC(=O)[O-])cccc2

InChI:

InChI=1/C11H11NO2S2/c13-10(14)6-3-7-15-11-12-8-4-1-2-5-9(8)16-11/h1-2,4-5H,3,6-7H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4015 kcal/mol

Physical Properties
Molecular Weight: 252.338 g/mol	logS: -4.03311	SlogP: 1.9185	Reactive groups: 0

Topological Properties
Globularity: 0.0106188	Sterimol/B1: 2.37187	Sterimol/B2: 2.37919	Sterimol/B3: 3.44966
Sterimol/B4: 4.44681	Sterimol/L: 16.3979

Surface and Volume Properties
Accessible surface: 467.592	Positive charged surface: 225.113	Negative charged surface: 242.478	Volume: 220.875
Hydrophobic surface: 293.469	Hydrophilic surface: 174.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00867424
CHEMDIV-ZINC01635573