MMsINC Database Search


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MMsINC code: MMs02682224

Type: Ionized
Formula: C₁₆H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCCC1C)c1cc2c(ncc(C(=O)[O-])c2O)cc1

InChI:

InChI=1/C16H18N2O5S/c1-10-4-2-3-7-18(10)24(22,23)11-5-6-14-12(8-11)15(19)13(9-17-14)16(20)21/h5-6,8-10H,2-4,7H2,1H3,(H,17,19)(H,20,21)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.94958 kcal/mol

Physical Properties
Molecular Weight: 349.387 g/mol	logS: -2.83624	SlogP: 0.867	Reactive groups: 0

Topological Properties
Globularity: 0.150718	Sterimol/B1: 2.45589	Sterimol/B2: 3.73017	Sterimol/B3: 5.11352
Sterimol/B4: 7.3626	Sterimol/L: 14.5824

Surface and Volume Properties
Accessible surface: 521.04	Positive charged surface: 300.251	Negative charged surface: 216.867	Volume: 300.375
Hydrophobic surface: 318.863	Hydrophilic surface: 202.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs02682223
PUBCHEM-ZINC00426005