MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00453071

Type: Ionized
Formula: C₁₆H₂₃N₂O₃S-

SMILES:

S(CCC(NC(=O)Nc1ccc(cc1)CCCC)C(=O)[O-])C

InChI:

InChI=1/C16H24N2O3S/c1-3-4-5-12-6-8-13(9-7-12)17-16(21)18-14(15(19)20)10-11-22-2/h6-9,14H,3-5,10-11H2,1-2H3,(H,19,20)(H2,17,18,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4602 kcal/mol

Physical Properties
Molecular Weight: 323.437 g/mol	logS: -4.89771	SlogP: 2.02227	Reactive groups: 0

Topological Properties
Globularity: 0.0422465	Sterimol/B1: 2.50676	Sterimol/B2: 4.70676	Sterimol/B3: 5.36453
Sterimol/B4: 6.10477	Sterimol/L: 18.3838

Surface and Volume Properties
Accessible surface: 621.552	Positive charged surface: 376.255	Negative charged surface: 245.297	Volume: 324.25
Hydrophobic surface: 427.379	Hydrophilic surface: 194.173

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00453070
AURORAFEINCHEMIE-ZINC02399844