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MMsINC code: MMs00278420

Type: Neutral
Formula: C₁₄H₂₅N₃O₃S

SMILES:

S=C(NC1CCCCC1)NCCCC(NC(=O)C)C(O)=O

InChI:

InChI=1/C14H25N3O3S/c1-10(18)16-12(13(19)20)8-5-9-15-14(21)17-11-6-3-2-4-7-11/h11-12H,2-9H2,1H3,(H,16,18)(H,19,20)(H2,15,17,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9663 kcal/mol

Physical Properties
Molecular Weight: 315.438 g/mol	logS: -2.87142	SlogP: 1.1527	Reactive groups: 1

Topological Properties
Globularity: 0.0453926	Sterimol/B1: 2.15347	Sterimol/B2: 3.61525	Sterimol/B3: 4.05192
Sterimol/B4: 7.61952	Sterimol/L: 17.6264

Surface and Volume Properties
Accessible surface: 601.839	Positive charged surface: 415.002	Negative charged surface: 186.837	Volume: 305.375
Hydrophobic surface: 381.485	Hydrophilic surface: 220.354

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00278421
ASINEX-ZINC02814281