MMsINC Database Search


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MMsINC code: MMs02223930

Type: Ionized
Formula: C₁₃H₁₅O₃S-

SMILES:

S(Cc1ccccc1)C(=O)CCCCC(=O)[O-]

InChI:

InChI=1/C13H16O3S/c14-12(15)8-4-5-9-13(16)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1526 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -3.1613	SlogP: 2.0231	Reactive groups: 1

Topological Properties
Globularity: 0.0364667	Sterimol/B1: 2.98425	Sterimol/B2: 3.64173	Sterimol/B3: 3.64584
Sterimol/B4: 3.99704	Sterimol/L: 18.4831

Surface and Volume Properties
Accessible surface: 510.778	Positive charged surface: 285.766	Negative charged surface: 225.011	Volume: 245.75
Hydrophobic surface: 345.691	Hydrophilic surface: 165.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02223929
NCID-ZINC01561832