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MMsINC code: MMs00485325

Type: Neutral
Formula: C₁₂H₂₁N₃O₄S

SMILES:

S(CCC(N)C(=O)N1CCCC1C(=O)NCC(O)=O)C

InChI:

InChI=1/C12H21N3O4S/c1-20-6-4-8(13)12(19)15-5-2-3-9(15)11(18)14-7-10(16)17/h8-9H,2-7,13H2,1H3,(H,14,18)(H,16,17)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1068 kcal/mol

Physical Properties
Molecular Weight: 303.383 g/mol	logS: -1.26292	SlogP: -0.7414	Reactive groups: 0

Topological Properties
Globularity: 0.108476	Sterimol/B1: 2.28771	Sterimol/B2: 3.11247	Sterimol/B3: 6.06014
Sterimol/B4: 6.58326	Sterimol/L: 16.9687

Surface and Volume Properties
Accessible surface: 556.543	Positive charged surface: 377.556	Negative charged surface: 178.987	Volume: 280.125
Hydrophobic surface: 306.731	Hydrophilic surface: 249.812

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules

MMs00485326
BACHEM-ZINC04899785