MMsINC Database Search


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MMsINC code: MMs03030435

Type: Neutral
Formula: C₁₀H₈O₃S

SMILES:

S(C)C1(O)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C10H8O3S/c1-14-10(13)8(11)6-4-2-3-5-7(6)9(10)12/h2-5,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8072 kcal/mol

Physical Properties
Molecular Weight: 208.237 g/mol	logS: -2.98884	SlogP: 1.1172	Reactive groups: 0

Topological Properties
Globularity: 0.059556	Sterimol/B1: 2.68776	Sterimol/B2: 3.66406	Sterimol/B3: 3.89489
Sterimol/B4: 4.92142	Sterimol/L: 11.9894

Surface and Volume Properties
Accessible surface: 373.598	Positive charged surface: 168.175	Negative charged surface: 205.424	Volume: 181.875
Hydrophobic surface: 233.016	Hydrophilic surface: 140.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.