MMsINC Database Search


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MMsINC code: MMs03652764

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.87749 kcal/mol

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

Topological Properties
Globularity: 0.239822	Sterimol/B1: 2.31993	Sterimol/B2: 4.28245	Sterimol/B3: 4.79706
Sterimol/B4: 8.30317	Sterimol/L: 12.7249

Surface and Volume Properties
Accessible surface: 547.112	Positive charged surface: 347.569	Negative charged surface: 199.544	Volume: 276.375
Hydrophobic surface: 361.028	Hydrophilic surface: 186.084

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:

MMs03652763
PUBCHEM-ZINC06274080