MMsINC Database Search


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MMsINC code: MMs01691599

Type: Neutral
Formula: C₁₀H₈O₂S

SMILES:

S1c2c(cccc2)C(=O)C1C(=O)C

InChI:

InChI=1/C10H8O2S/c1-6(11)10-9(12)7-4-2-3-5-8(7)13-10/h2-5,10H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.527 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -3.19874	SlogP: 1.9326	Reactive groups: 0

Topological Properties
Globularity: 0.0496864	Sterimol/B1: 2.93409	Sterimol/B2: 3.36688	Sterimol/B3: 3.72689
Sterimol/B4: 4.23217	Sterimol/L: 12.0485

Surface and Volume Properties
Accessible surface: 368.86	Positive charged surface: 179.154	Negative charged surface: 189.706	Volume: 174.5
Hydrophobic surface: 259.984	Hydrophilic surface: 108.876

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

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Ions/Tautomers related molecules

MMs01691600
ENAMINE-ZINC06650775