MMsINC Database Search


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MMsINC code: MMs01535035

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)(C(O)=O)c1ccccc1)CC

InChI:

InChI=1/C14H19NO4S/c1-2-20(18,19)15-10-8-14(9-11-15,13(16)17)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5668 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -1.9285	SlogP: 1.4545	Reactive groups: 0

Topological Properties
Globularity: 0.0965902	Sterimol/B1: 3.54823	Sterimol/B2: 3.89649	Sterimol/B3: 4.51284
Sterimol/B4: 4.6622	Sterimol/L: 15.7591

Surface and Volume Properties
Accessible surface: 492.596	Positive charged surface: 299.044	Negative charged surface: 193.552	Volume: 269.5
Hydrophobic surface: 351.812	Hydrophilic surface: 140.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01535036
ENAMINE-ZINC04207439