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MMsINC code: MMs00581761

Type: Ionized
Formula: C₁₅H₂₁N₂O₂S-

SMILES:

S=C(NCCCCCC(=O)[O-])c1ccc(N(C)C)cc1

InChI:

InChI=1/C15H22N2O2S/c1-17(2)13-9-7-12(8-10-13)15(20)16-11-5-3-4-6-14(18)19/h7-10H,3-6,11H2,1-2H3,(H,16,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6847 kcal/mol

Physical Properties
Molecular Weight: 293.411 g/mol	logS: -3.4369	SlogP: 1.328	Reactive groups: 0

Topological Properties
Globularity: 0.0305272	Sterimol/B1: 2.51555	Sterimol/B2: 4.37563	Sterimol/B3: 4.61004
Sterimol/B4: 5.72013	Sterimol/L: 19.7148

Surface and Volume Properties
Accessible surface: 593.191	Positive charged surface: 392.227	Negative charged surface: 200.963	Volume: 295.75
Hydrophobic surface: 418.704	Hydrophilic surface: 174.487

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

MMs00581760
CHEMBLOCK-ZINC06659252