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MMsINC code: MMs03904939

Type: Ionized
Formula: C₁₄H₂₄N₃O₄S-

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)/p-1/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4583 kcal/mol

Physical Properties
Molecular Weight: 330.429 g/mol	logS: -1.60706	SlogP: -1.44	Reactive groups: 0

Topological Properties
Globularity: 0.0472091	Sterimol/B1: 3.40154	Sterimol/B2: 3.63251	Sterimol/B3: 4.79159
Sterimol/B4: 5.38374	Sterimol/L: 17.3941

Surface and Volume Properties
Accessible surface: 604	Positive charged surface: 386.278	Negative charged surface: 217.722	Volume: 311.625
Hydrophobic surface: 346.412	Hydrophilic surface: 257.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03904938
PUBCHEM-ZINC06929274