MMsINC Database Search


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MMsINC code: MMs00534264

Type: Ionized
Formula: C₁₅H₁₆N₂O₇S-2

SMILES:

S(=O)(=O)(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C15H18N2O7S/c18-13-2-1-9-17(13)10-3-5-11(6-4-10)25(23,24)16-12(15(21)22)7-8-14(19)20/h3-6,12,16H,1-2,7-9H2,(H,19,20)(H,21,22)/p-2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5033 kcal/mol

Physical Properties
Molecular Weight: 368.366 g/mol	logS: -2.14776	SlogP: -2.2597	Reactive groups: 0

Topological Properties
Globularity: 0.0844363	Sterimol/B1: 2.76326	Sterimol/B2: 3.57612	Sterimol/B3: 4.41111
Sterimol/B4: 7.34112	Sterimol/L: 15.8228

Surface and Volume Properties
Accessible surface: 555.027	Positive charged surface: 276.76	Negative charged surface: 278.267	Volume: 304.125
Hydrophobic surface: 276.101	Hydrophilic surface: 278.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs00534263
CHEMBLOCK-ZINC02879561