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PUBCHEM-ZINC06363118

MMsINC code: MMs03687368

Type: Ionized
Formula: C₁₃H₂₀N₃O₆S-

SMILES:

SCC(NC(=O)CCCC([NH3+])C(=O)[O-])C(=O)NC(C=C)C(=O)[O-]

InChI:

InChI=1/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-1/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5301 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 346.384 g/mol	logS: -1.88538	SlogP: -4.6476	Reactive groups: 1

Topological Properties
Globularity: 0.0380288	Sterimol/B1: 2.097	Sterimol/B2: 2.48797	Sterimol/B3: 4.37765
Sterimol/B4: 8.09642	Sterimol/L: 19.044

Surface and Volume Properties
Accessible surface: 607.625	Positive charged surface: 328.542	Negative charged surface: 279.083	Volume: 308
Hydrophobic surface: 215.691	Hydrophilic surface: 391.934

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 1
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: 0

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Parent related molecule:

MMs03687367
PUBCHEM-ZINC06363118