MMsINC Database Search


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MMsINC code: MMs03335851

Type: Ionized
Formula: C₁₃H₁₆NO₃S-

SMILES:

S(=O)([O-])c1ccccc1C(=O)NC1CCCCC1

InChI:

InChI=1/C13H17NO3S/c15-13(14-10-6-2-1-3-7-10)11-8-4-5-9-12(11)18(16)17/h4-5,8-10H,1-3,6-7H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4065 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -3.27322	SlogP: 1.9871	Reactive groups: 0

Topological Properties
Globularity: 0.0528592	Sterimol/B1: 2.50206	Sterimol/B2: 2.94317	Sterimol/B3: 3.56585
Sterimol/B4: 6.71767	Sterimol/L: 14.3331

Surface and Volume Properties
Accessible surface: 470.703	Positive charged surface: 292.668	Negative charged surface: 178.036	Volume: 246
Hydrophobic surface: 385.451	Hydrophilic surface: 85.252

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03335850
PUBCHEM-ZINC05649766