MMsINC Database Search


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MMsINC code: MMs02356939

Type: Neutral
Formula: C₁₂H₆O₂S

SMILES:

s1cc2c(c1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C12H6O2S/c13-11-7-3-1-2-4-8(7)12(14)10-6-15-5-9(10)11/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0844 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -3.53875	SlogP: 2.5235	Reactive groups: 0

Topological Properties
Globularity: 0.00512275	Sterimol/B1: 2.30281	Sterimol/B2: 2.34765	Sterimol/B3: 3.73119
Sterimol/B4: 5.11637	Sterimol/L: 11.9365

Surface and Volume Properties
Accessible surface: 373.644	Positive charged surface: 145.95	Negative charged surface: 227.694	Volume: 186.5
Hydrophobic surface: 297.972	Hydrophilic surface: 75.672

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

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Ions/Tautomers related molecules: no related molecules available.