MMsINC Database Search


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MMsINC code: MMs01329664

Type: Ionized
Formula: C₁₃H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C13H18N2O5S/c1-3-15(4-2)21(19,20)11-7-5-6-10(8-11)13(18)14-9-12(16)17/h5-8H,3-4,9H2,1-2H3,(H,14,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2537 kcal/mol

Physical Properties
Molecular Weight: 313.354 g/mol	logS: -2.35528	SlogP: -0.8032	Reactive groups: 0

Topological Properties
Globularity: 0.0682559	Sterimol/B1: 2.36233	Sterimol/B2: 2.53934	Sterimol/B3: 5.5894
Sterimol/B4: 6.70133	Sterimol/L: 16.9126

Surface and Volume Properties
Accessible surface: 527.261	Positive charged surface: 290.65	Negative charged surface: 236.611	Volume: 279.625
Hydrophobic surface: 296.64	Hydrophilic surface: 230.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01329663
ENAMINE-ZINC03249271