MMsINC Database Search


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MMsINC code: MMs02383998

Type: Ionized
Formula: C₁₂H₉O₂S-

SMILES:

SC(C(=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H10O2S/c13-12(14)11(15)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11,15H,(H,13,14)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9574 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -4.48107	SlogP: 1.6561	Reactive groups: 1

Topological Properties
Globularity: 0.0529585	Sterimol/B1: 3.6091	Sterimol/B2: 3.86491	Sterimol/B3: 4.0073
Sterimol/B4: 4.40968	Sterimol/L: 12.1077

Surface and Volume Properties
Accessible surface: 403.546	Positive charged surface: 164.892	Negative charged surface: 228.547	Volume: 201.875
Hydrophobic surface: 270.399	Hydrophilic surface: 133.147

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:

MMs02383997
NCID-ZINC04362805