MMsINC Database Search


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MMsINC code: MMs00098344

Type: Neutral
Formula: C₁₃H₁₂O₄S

SMILES:

S1(OC(CO1)COc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C13H12O4S/c14-18-16-9-11(17-18)8-15-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11H,8-9H2/t11-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5114 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -4.23175	SlogP: 2.2127	Reactive groups: 0

Topological Properties
Globularity: 0.0436552	Sterimol/B1: 2.95913	Sterimol/B2: 3.29503	Sterimol/B3: 4.06293
Sterimol/B4: 6.58735	Sterimol/L: 13.615

Surface and Volume Properties
Accessible surface: 464.484	Positive charged surface: 260.522	Negative charged surface: 192.891	Volume: 228.625
Hydrophobic surface: 360.82	Hydrophilic surface: 103.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.