MMsINC Database Search


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MMsINC code: MMs01673022

Type: Neutral
Formula: C₁₃H₁₆N₂O₅S

SMILES:

S1(=O)(=O)N(CCN(C)C)C(=O)c2c1cc(cc2)C(OC)=O

InChI:

InChI=1/C13H16N2O5S/c1-14(2)6-7-15-12(16)10-5-4-9(13(17)20-3)8-11(10)21(15,18)19/h4-5,8H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2669 kcal/mol

Physical Properties
Molecular Weight: 312.346 g/mol	logS: -2.10609	SlogP: 0.1793	Reactive groups: 0

Topological Properties
Globularity: 0.0431715	Sterimol/B1: 3.29603	Sterimol/B2: 3.60416	Sterimol/B3: 4.023
Sterimol/B4: 5.01259	Sterimol/L: 17.6137

Surface and Volume Properties
Accessible surface: 529.934	Positive charged surface: 360.757	Negative charged surface: 169.178	Volume: 269.875
Hydrophobic surface: 385.962	Hydrophilic surface: 143.972

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01673023
ENAMINE-ZINC06553393