MMsINC Database Search


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MMsINC code: MMs01240478

Type: Ionized
Formula: C₁₄H₁₇N₂O₆S-

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)[O-])c1ccc(NOC(=O)C)cc1

InChI:

InChI=1/C14H18N2O6S/c1-10(17)22-15-12-4-6-13(7-5-12)23(20,21)16-8-2-3-11(9-16)14(18)19/h4-7,11,15H,2-3,8-9H2,1H3,(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5215 kcal/mol

Physical Properties
Molecular Weight: 341.364 g/mol	logS: -2.00593	SlogP: -0.2728	Reactive groups: 0

Topological Properties
Globularity: 0.145932	Sterimol/B1: 3.25095	Sterimol/B2: 4.53612	Sterimol/B3: 5.24974
Sterimol/B4: 5.86586	Sterimol/L: 15.2083

Surface and Volume Properties
Accessible surface: 539.947	Positive charged surface: 300.712	Negative charged surface: 239.235	Volume: 292.75
Hydrophobic surface: 334.437	Hydrophilic surface: 205.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01240477
ENAMINE-ZINC01458131