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MMsINC code: MMs02859572

Type: Ionized
Formula: C₁₄H₂₅N₂O₄S-

SMILES:

S(CC(NC(=O)C)C(=O)[O-])C(=O)N(CC(C)C)CC(C)C

InChI:

InChI=1/C14H26N2O4S/c1-9(2)6-16(7-10(3)4)14(20)21-8-12(13(18)19)15-11(5)17/h9-10,12H,6-8H2,1-5H3,(H,15,17)(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1913 kcal/mol

Physical Properties
Molecular Weight: 317.43 g/mol	logS: -2.60268	SlogP: 0.7082	Reactive groups: 0

Topological Properties
Globularity: 0.208764	Sterimol/B1: 2.43311	Sterimol/B2: 4.83819	Sterimol/B3: 5.27042
Sterimol/B4: 8.7187	Sterimol/L: 14.1201

Surface and Volume Properties
Accessible surface: 593.319	Positive charged surface: 382.73	Negative charged surface: 210.589	Volume: 313.25
Hydrophobic surface: 367.827	Hydrophilic surface: 225.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02859571
PUBCHEM-ZINC02032775