MMsINC Database Search


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MMsINC code: MMs02441862

Type: Ionized
Formula: C₁₁H₁₇N₂O₃S-

SMILES:

S(=O)(=O)([O-])CNc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C11H18N2O3S/c1-3-13(4-2)11-7-5-10(6-8-11)12-9-17(14,15)16/h5-8,12H,3-4,9H2,1-2H3,(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1818 kcal/mol

Physical Properties
Molecular Weight: 257.334 g/mol	logS: -1.56074	SlogP: 1.4474	Reactive groups: 0

Topological Properties
Globularity: 0.0597055	Sterimol/B1: 2.41776	Sterimol/B2: 2.93618	Sterimol/B3: 3.56401
Sterimol/B4: 6.61049	Sterimol/L: 14.2234

Surface and Volume Properties
Accessible surface: 474.665	Positive charged surface: 281.606	Negative charged surface: 193.059	Volume: 238.125
Hydrophobic surface: 284.284	Hydrophilic surface: 190.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs02441861
NCID-ZINC05105585