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PUBCHEM-ZINC05887332

MMsINC code: MMs03429688

Type: Ionized
Formula: C₁₉H₂₇N₂O₅S-

SMILES:

SC(C(O)C(=O)NC(CCc1ccccc1)C(=O)NCCC(C)C)C(=O)[O-]

InChI:

InChI=1/C19H28N2O5S/c1-12(2)10-11-20-17(23)14(9-8-13-6-4-3-5-7-13)21-18(24)15(22)16(27)19(25)26/h3-7,12,14-16,22,27H,8-11H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/p-1/t14-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.938 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.5 g/mol	logS: -4.56845	SlogP: -0.32453	Reactive groups: 1

Topological Properties
Globularity: 0.0693149	Sterimol/B1: 3.77019	Sterimol/B2: 3.80386	Sterimol/B3: 6.67251
Sterimol/B4: 7.19471	Sterimol/L: 17.7805

Surface and Volume Properties
Accessible surface: 693.164	Positive charged surface: 402.818	Negative charged surface: 290.346	Volume: 380.5
Hydrophobic surface: 432.344	Hydrophilic surface: 260.82

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03429687
PUBCHEM-ZINC05887332