MMsINC Database Search


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MMsINC code: MMs03943270

Type: Neutral
Formula: C₁₀H₁₀O₃S

SMILES:

s1c2c(CC(CC2=O)C(OC)=O)cc1

InChI:

InChI=1/C10H10O3S/c1-13-10(12)7-4-6-2-3-14-9(6)8(11)5-7/h2-3,7H,4-5H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6167 kcal/mol

Physical Properties
Molecular Weight: 210.253 g/mol	logS: -1.7269	SlogP: 1.66617	Reactive groups: 0

Topological Properties
Globularity: 0.0447353	Sterimol/B1: 2.66588	Sterimol/B2: 3.0908	Sterimol/B3: 3.44161
Sterimol/B4: 5.10881	Sterimol/L: 13.1585

Surface and Volume Properties
Accessible surface: 395.448	Positive charged surface: 233.38	Negative charged surface: 162.068	Volume: 184.75
Hydrophobic surface: 318.469	Hydrophilic surface: 76.979

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: no related molecules available.