MMsINC Database Search


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MMsINC code: MMs01226035

Type: Ionized
Formula: C₁₄H₁₈NO₅S-

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C14H19NO5S/c1-20-13-7-6-11(10-12(13)14(16)17)21(18,19)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.607 kcal/mol

Physical Properties
Molecular Weight: 312.366 g/mol	logS: -2.53459	SlogP: 0.6234	Reactive groups: 0

Topological Properties
Globularity: 0.0859788	Sterimol/B1: 2.8499	Sterimol/B2: 3.56814	Sterimol/B3: 5.21847
Sterimol/B4: 5.51636	Sterimol/L: 14.8229

Surface and Volume Properties
Accessible surface: 507.46	Positive charged surface: 320.344	Negative charged surface: 187.116	Volume: 277
Hydrophobic surface: 357.101	Hydrophilic surface: 150.359

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

MMs01226034
ENAMINE-ZINC00167796