MMsINC Database Search


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MMsINC code: MMs01226034

Type: Neutral
Formula: C₁₄H₁₉NO₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6442 kcal/mol

Physical Properties
Molecular Weight: 313.374 g/mol	logS: -2.27414	SlogP: 1.9581	Reactive groups: 0

Topological Properties
Globularity: 0.0652571	Sterimol/B1: 2.37876	Sterimol/B2: 2.56714	Sterimol/B3: 4.51701
Sterimol/B4: 7.14376	Sterimol/L: 14.9322

Surface and Volume Properties
Accessible surface: 514.314	Positive charged surface: 355.089	Negative charged surface: 159.225	Volume: 279
Hydrophobic surface: 372.423	Hydrophilic surface: 141.891

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01226035
ENAMINE-ZINC00167796