MMsINC Database Search


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

MMsINC code: MMs00475270

Type: Ionized
Formula: C₁₃H₂₃N₂O₃S-

SMILES:

S(CCC(NC(=O)NC1CCCCC1C)C(=O)[O-])C

InChI:

InChI=1/C13H24N2O3S/c1-9-5-3-4-6-10(9)14-13(18)15-11(12(16)17)7-8-19-2/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t9-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.18946 kcal/mol

Physical Properties
Molecular Weight: 287.404 g/mol	logS: -2.72718	SlogP: 0.7359	Reactive groups: 1

Topological Properties
Globularity: 0.0732057	Sterimol/B1: 2.42308	Sterimol/B2: 3.96455	Sterimol/B3: 4.07712
Sterimol/B4: 7.29921	Sterimol/L: 13.8248

Surface and Volume Properties
Accessible surface: 528.707	Positive charged surface: 341.151	Negative charged surface: 187.557	Volume: 281.375
Hydrophobic surface: 349.886	Hydrophilic surface: 178.821

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

search links for this molecule:

Parent related molecule:

MMs00475269
AURORAFEINCHEMIE-ZINC05427279