MMsINC Database Search


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MMsINC code: MMs00941398

Type: Neutral
Formula: C₁₅H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1cc2c(oc(C(O)=O)c2C)cc1

InChI:

InChI=1/C15H18N2O5S/c1-10-12-9-11(3-4-13(12)22-14(10)15(18)19)23(20,21)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0263 kcal/mol

Physical Properties
Molecular Weight: 338.384 g/mol	logS: -3.07329	SlogP: 1.37552	Reactive groups: 0

Topological Properties
Globularity: 0.0621795	Sterimol/B1: 1.969	Sterimol/B2: 3.75437	Sterimol/B3: 3.87312
Sterimol/B4: 7.09292	Sterimol/L: 16.9854

Surface and Volume Properties
Accessible surface: 547.748	Positive charged surface: 370.146	Negative charged surface: 171.674	Volume: 295.125
Hydrophobic surface: 386.61	Hydrophilic surface: 161.138

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: no related molecules available.