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MMsINC code: MMs03399181

Type: Ionized
Formula: C₁₄H₂₁N₂O₄S-

SMILES:

S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)CCCCC

InChI:

InChI=1/C14H22N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h9-10,12H,4-7H2,1-3H3,(H,15,17)(H,19,20)/p-1/t9-,10+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8329 kcal/mol

Physical Properties
Molecular Weight: 313.398 g/mol	logS: -3.66548	SlogP: -0.1363	Reactive groups: 0

Topological Properties
Globularity: 0.0462847	Sterimol/B1: 3.5271	Sterimol/B2: 3.60395	Sterimol/B3: 3.64254
Sterimol/B4: 5.25068	Sterimol/L: 17.8316

Surface and Volume Properties
Accessible surface: 564.671	Positive charged surface: 323.978	Negative charged surface: 211.616	Volume: 294.375
Hydrophobic surface: 317.497	Hydrophilic surface: 247.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03399180
PUBCHEM-ZINC05820161