MMsINC Database Search


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MMsINC code: MMs00971068

Type: Ionized
Formula: C₁₇H₂₄N₃O₂S+

SMILES:

S(CC(=O)NCC[NH+](C)C)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C17H23N3O2S/c1-4-20-14-8-6-5-7-13(14)15(11-17(20)22)23-12-16(21)18-9-10-19(2)3/h5-8,11H,4,9-10,12H2,1-3H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8143 kcal/mol

Physical Properties
Molecular Weight: 334.464 g/mol	logS: -3.53991	SlogP: 0.3879	Reactive groups: 0

Topological Properties
Globularity: 0.0343841	Sterimol/B1: 3.53214	Sterimol/B2: 3.55887	Sterimol/B3: 3.69993
Sterimol/B4: 7.05799	Sterimol/L: 19.0855

Surface and Volume Properties
Accessible surface: 614.152	Positive charged surface: 447.019	Negative charged surface: 167.133	Volume: 335.5
Hydrophobic surface: 422.907	Hydrophilic surface: 191.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00971067
CHEMDIV-ZINC04936554