MMsINC Database Search


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

MMsINC code: MMs00748993

Type: Ionized
Formula: C₁₄H₁₇N₂O₃S-

SMILES:

S=C(Nc1cc(ccc1C)C(=O)[O-])NC(=O)CCCC

InChI:

InChI=1/C14H18N2O3S/c1-3-4-5-12(17)16-14(20)15-11-8-10(13(18)19)7-6-9(11)2/h6-8H,3-5H2,1-2H3,(H,18,19)(H2,15,16,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4589 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -4.68035	SlogP: 1.36172	Reactive groups: 0

Topological Properties
Globularity: 0.0347404	Sterimol/B1: 2.82425	Sterimol/B2: 5.0268	Sterimol/B3: 5.13065
Sterimol/B4: 5.2962	Sterimol/L: 17.2481

Surface and Volume Properties
Accessible surface: 558.91	Positive charged surface: 309.637	Negative charged surface: 249.273	Volume: 278.875
Hydrophobic surface: 333.047	Hydrophilic surface: 225.863

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

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:

MMs00748992
CHEMBRIDGE-ZINC02999095