MMsINC Database Search


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

MMsINC code: MMs03652760

Type: Ionized
Formula: C₁₂H₂₃N₂O₃S-

SMILES:

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

InChI:

InChI=1/C12H24N2O3S/c1-4-7-14(8-5-2)12(17)13-10(11(15)16)6-9-18-3/h10H,4-9H2,1-3H3,(H,13,17)(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.73882 kcal/mol

Physical Properties
Molecular Weight: 275.393 g/mol	logS: -2.00624	SlogP: 0.6896	Reactive groups: 0

Topological Properties
Globularity: 0.110666	Sterimol/B1: 2.27927	Sterimol/B2: 3.00009	Sterimol/B3: 3.67051
Sterimol/B4: 10.1581	Sterimol/L: 13.2302

Surface and Volume Properties
Accessible surface: 539.454	Positive charged surface: 341.116	Negative charged surface: 198.338	Volume: 277
Hydrophobic surface: 356.415	Hydrophilic surface: 183.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03652759
PUBCHEM-ZINC06274076