MMsINC Database Search


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MMsINC code: MMs01392621

Type: Neutral
Formula: C₁₂H₁₆N₂O₅S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(cc1)C(=O)NCC(O)=O

InChI:

InChI=1/C12H16N2O5S/c1-8(2)14-20(18,19)10-5-3-9(4-6-10)12(17)13-7-11(15)16/h3-6,8,14H,7H2,1-2H3,(H,13,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2138 kcal/mol

Physical Properties
Molecular Weight: 300.335 g/mol	logS: -2.01925	SlogP: 0.1877	Reactive groups: 0

Topological Properties
Globularity: 0.0757629	Sterimol/B1: 2.55076	Sterimol/B2: 3.66522	Sterimol/B3: 4.28077
Sterimol/B4: 6.22603	Sterimol/L: 15.8851

Surface and Volume Properties
Accessible surface: 518.011	Positive charged surface: 292.255	Negative charged surface: 225.756	Volume: 258.125
Hydrophobic surface: 250.7	Hydrophilic surface: 267.311

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01392622
ENAMINE-ZINC03355870