MMsINC Database Search


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MMsINC code: MMs01392667

Type: Neutral
Formula: C₁₄H₁₇NO₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(O)=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C14H17NO5S/c1-10(16)11-2-4-13(5-3-11)21(19,20)15-8-6-12(7-9-15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5405 kcal/mol

Physical Properties
Molecular Weight: 311.358 g/mol	logS: -1.91541	SlogP: 1.3745	Reactive groups: 0

Topological Properties
Globularity: 0.187277	Sterimol/B1: 3.23096	Sterimol/B2: 3.79667	Sterimol/B3: 4.58136
Sterimol/B4: 6.55736	Sterimol/L: 13.3049

Surface and Volume Properties
Accessible surface: 503.202	Positive charged surface: 293.913	Negative charged surface: 209.289	Volume: 272.625
Hydrophobic surface: 315.673	Hydrophilic surface: 187.529

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

MMs01392668
ENAMINE-ZINC03355934