MMsINC Database Search


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MMsINC code: MMs02283147

Type: Ionized
Formula: C₁₂H₁₇O₃S-

SMILES:

S(=O)(=O)([O-])CCCCc1cc(ccc1C)C

InChI:

InChI=1/C12H18O3S/c1-10-6-7-11(2)12(9-10)5-3-4-8-16(13,14)15/h6-7,9H,3-5,8H2,1-2H3,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6002 kcal/mol

Physical Properties
Molecular Weight: 241.331 g/mol	logS: -3.17681	SlogP: 2.17131	Reactive groups: 0

Topological Properties
Globularity: 0.0641451	Sterimol/B1: 2.34351	Sterimol/B2: 3.10394	Sterimol/B3: 3.32876
Sterimol/B4: 7.28067	Sterimol/L: 14.2632

Surface and Volume Properties
Accessible surface: 474.877	Positive charged surface: 253.002	Negative charged surface: 221.874	Volume: 231.25
Hydrophobic surface: 357.732	Hydrophilic surface: 117.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs02283146
NCID-ZINC01641131