MMsINC Database Search


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MMsINC code: MMs02669961

Type: Neutral
Formula: C₁₃H₁₆O₃S

SMILES:

s1cccc1C1(CCCCC1=O)CCC(O)=O

InChI:

InChI=1/C13H16O3S/c14-10-4-1-2-7-13(10,8-6-12(15)16)11-5-3-9-17-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1454 kcal/mol

Physical Properties
Molecular Weight: 252.334 g/mol	logS: -2.3361	SlogP: 2.9938	Reactive groups: 0

Topological Properties
Globularity: 0.285389	Sterimol/B1: 2.48157	Sterimol/B2: 3.12307	Sterimol/B3: 4.41809
Sterimol/B4: 8.14297	Sterimol/L: 11.1971

Surface and Volume Properties
Accessible surface: 441.507	Positive charged surface: 255.748	Negative charged surface: 185.759	Volume: 234.875
Hydrophobic surface: 323.238	Hydrophilic surface: 118.269

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02669962
PUBCHEM-ZINC00385850