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MMsINC code: MMs03905809

Type: Neutral
Formula: C₁₄H₂₅N₃O₄S

SMILES:

S(CCC(N)C(=O)N1CCC(CC1)C(=O)NC(C(O)=O)C)C

InChI:

InChI=1/C14H25N3O4S/c1-9(14(20)21)16-12(18)10-3-6-17(7-4-10)13(19)11(15)5-8-22-2/h9-11H,3-8,15H2,1-2H3,(H,16,18)(H,20,21)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1993 kcal/mol

Physical Properties
Molecular Weight: 331.437 g/mol	logS: -1.34661	SlogP: -0.1053	Reactive groups: 0

Topological Properties
Globularity: 0.0529156	Sterimol/B1: 3.17441	Sterimol/B2: 3.72793	Sterimol/B3: 5.41681
Sterimol/B4: 6.12893	Sterimol/L: 15.8676

Surface and Volume Properties
Accessible surface: 601.798	Positive charged surface: 408.302	Negative charged surface: 193.496	Volume: 311.5
Hydrophobic surface: 336.949	Hydrophilic surface: 264.849

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

MMs03905810
PUBCHEM-ZINC06931837