MMsINC Database Search


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MMsINC code: MMs00493409

Type: Ionized
Formula: C₁₃H₁₁O₃S₂-

SMILES:

s1c(C)c(C(=O)[O-])c(Sc2ccccc2)c1CO

InChI:

InChI=1/C13H12O3S2/c1-8-11(13(15)16)12(10(7-14)17-8)18-9-5-3-2-4-6-9/h2-6,14H,7H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4009 kcal/mol

Physical Properties
Molecular Weight: 279.36 g/mol	logS: -4.35107	SlogP: 2.32992	Reactive groups: 0

Topological Properties
Globularity: 0.138462	Sterimol/B1: 2.25084	Sterimol/B2: 3.98733	Sterimol/B3: 5.18127
Sterimol/B4: 5.74398	Sterimol/L: 12.6285

Surface and Volume Properties
Accessible surface: 461.856	Positive charged surface: 217.938	Negative charged surface: 243.918	Volume: 246.25
Hydrophobic surface: 343.23	Hydrophilic surface: 118.626

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00493408
CHEMBLOCK-ZINC00068046