MMsINC Database Search


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MMsINC code: MMs01240482

Type: Ionized
Formula: C₁₄H₁₇N₂O₆S-

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)[O-])c1ccc(NOC(=O)C)cc1

InChI:

InChI=1/C14H18N2O6S/c1-10(17)22-15-12-2-4-13(5-3-12)23(20,21)16-8-6-11(7-9-16)14(18)19/h2-5,11,15H,6-9H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8523 kcal/mol

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

Topological Properties
Globularity: 0.147516	Sterimol/B1: 3.54558	Sterimol/B2: 4.56578	Sterimol/B3: 4.62632
Sterimol/B4: 6.26522	Sterimol/L: 14.9971

Surface and Volume Properties
Accessible surface: 537.835	Positive charged surface: 301.098	Negative charged surface: 236.736	Volume: 291.625
Hydrophobic surface: 331.764	Hydrophilic surface: 206.071

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:

MMs01240481
ENAMINE-ZINC01458135