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MMsINC code: MMs03642288

Type: Ionized
Formula: C₁₆H₂₈N₃O₄S-

SMILES:

S(CCC(N)C(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(=O)[O-])C

InChI:

InChI=1/C16H29N3O4S/c1-10(2)13(16(22)23)18-14(20)11-4-7-19(8-5-11)15(21)12(17)6-9-24-3/h10-13H,4-9,17H2,1-3H3,(H,18,20)(H,22,23)/p-1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7999 kcal/mol

Physical Properties
Molecular Weight: 358.483 g/mol	logS: -2.0106	SlogP: -0.8039	Reactive groups: 0

Topological Properties
Globularity: 0.0787773	Sterimol/B1: 2.84402	Sterimol/B2: 4.48966	Sterimol/B3: 5.53052
Sterimol/B4: 6.30977	Sterimol/L: 17.0249

Surface and Volume Properties
Accessible surface: 640.697	Positive charged surface: 415.356	Negative charged surface: 225.341	Volume: 346.5
Hydrophobic surface: 379.403	Hydrophilic surface: 261.294

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:

MMs03642287
PUBCHEM-ZINC06256768