MMsINC Database Search


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MMsINC code: MMs02172503

Type: Neutral
Formula: C₁₃H₁₄O₃S

SMILES:

S(C(=O)c1ccccc1)C1CCCC1C(O)=O

InChI:

InChI=1/C13H14O3S/c14-12(15)10-7-4-8-11(10)17-13(16)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,14,15)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0755 kcal/mol

Physical Properties
Molecular Weight: 250.318 g/mol	logS: -3.2441	SlogP: 2.8133	Reactive groups: 0

Topological Properties
Globularity: 0.0804366	Sterimol/B1: 3.16618	Sterimol/B2: 3.82062	Sterimol/B3: 3.99209
Sterimol/B4: 4.50572	Sterimol/L: 13.9501

Surface and Volume Properties
Accessible surface: 463.543	Positive charged surface: 268.324	Negative charged surface: 195.219	Volume: 231.5
Hydrophobic surface: 330.361	Hydrophilic surface: 133.182

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02172504
MAYBRIDGE-ZINC04375845