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PUBCHEM-ZINC04534317

MMsINC code: MMs03130990

Type: Neutral
Formula: C₁₄H₂₅N₃O₆S

SMILES:

S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CCCC

InChI:

InChI=1/C14H25N3O6S/c1-2-3-6-24-8-10(13(21)16-7-12(19)20)17-11(18)5-4-9(15)14(22)23/h9-10H,2-8,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9395 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.435 g/mol	logS: -1.73849	SlogP: -0.6026	Reactive groups: 0

Topological Properties
Globularity: 0.0363961	Sterimol/B1: 2.24636	Sterimol/B2: 2.70631	Sterimol/B3: 3.25569
Sterimol/B4: 13.2065	Sterimol/L: 18.1546

Surface and Volume Properties
Accessible surface: 683.451	Positive charged surface: 467.801	Negative charged surface: 215.65	Volume: 331.25
Hydrophobic surface: 306.884	Hydrophilic surface: 376.567

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs03130991
PUBCHEM-ZINC04534317