MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03310887

Type: Ionized
Formula: C₁₅H₂₁N₂O₇S-

SMILES:

S(=O)(=O)(CC(C(=O)N1CCCC1C(=O)[O-])C)C1CC(=O)N(CC)C1=O

InChI:

InChI=1/C15H22N2O7S/c1-3-16-12(18)7-11(14(16)20)25(23,24)8-9(2)13(19)17-6-4-5-10(17)15(21)22/h9-11H,3-8H2,1-2H3,(H,21,22)/p-1/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.92443 kcal/mol

Physical Properties
Molecular Weight: 373.406 g/mol	logS: -1.47251	SlogP: -2.0744	Reactive groups: 0

Topological Properties
Globularity: 0.114429	Sterimol/B1: 2.87809	Sterimol/B2: 3.4649	Sterimol/B3: 5.52319
Sterimol/B4: 5.6267	Sterimol/L: 15.8819

Surface and Volume Properties
Accessible surface: 578.466	Positive charged surface: 342.157	Negative charged surface: 236.309	Volume: 319.375
Hydrophobic surface: 335.354	Hydrophilic surface: 243.112

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03310886
PUBCHEM-ZINC05573483