MMsINC Database Search


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MMsINC code: MMs02283139

Type: Neutral
Formula: C₁₃H₁₄O₃S

SMILES:

S(O)(=O)(=O)CCCc1c2c(ccc1)cccc2

InChI:

InChI=1/C13H14O3S/c14-17(15,16)10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-3,5-7,9H,4,8,10H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0974 kcal/mol

Physical Properties
Molecular Weight: 250.318 g/mol	logS: -3.52011	SlogP: 2.09447	Reactive groups: 0

Topological Properties
Globularity: 0.075575	Sterimol/B1: 2.7807	Sterimol/B2: 3.27959	Sterimol/B3: 3.46732
Sterimol/B4: 7.17775	Sterimol/L: 13.7484

Surface and Volume Properties
Accessible surface: 459.368	Positive charged surface: 225.624	Negative charged surface: 223.804	Volume: 228.25
Hydrophobic surface: 336.255	Hydrophilic surface: 123.113

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02283140
NCID-ZINC01641126