MMsINC Database Search


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MMsINC code: MMs00551299

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C17H19NO5S/c1-2-3-12-23-15-8-10-16(11-9-15)24(21,22)18-14-6-4-13(5-7-14)17(19)20/h4-11,18H,2-3,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.729 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -4.1107	SlogP: 3.3645	Reactive groups: 0

Topological Properties
Globularity: 0.0552385	Sterimol/B1: 3.29716	Sterimol/B2: 4.05635	Sterimol/B3: 4.31994
Sterimol/B4: 7.3706	Sterimol/L: 17.6665

Surface and Volume Properties
Accessible surface: 598.607	Positive charged surface: 361.395	Negative charged surface: 237.212	Volume: 315.375
Hydrophobic surface: 391.563	Hydrophilic surface: 207.044

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00551300
CHEMBLOCK-ZINC04450214