MMsINC Database Search


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MMsINC code: MMs02199901

Type: Ionized
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)([O-])CCC[n+]1c2c(n(Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C18H20N2O3S/c1-15-19(12-7-13-24(21,22)23)17-10-5-6-11-18(17)20(15)14-16-8-3-2-4-9-16/h2-6,8-11H,7,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8193 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.62224	SlogP: 2.75362	Reactive groups: 0

Topological Properties
Globularity: 0.109595	Sterimol/B1: 2.61536	Sterimol/B2: 3.24762	Sterimol/B3: 4.61967
Sterimol/B4: 8.54607	Sterimol/L: 15.8267

Surface and Volume Properties
Accessible surface: 582.197	Positive charged surface: 306.944	Negative charged surface: 275.253	Volume: 323.5
Hydrophobic surface: 439.149	Hydrophilic surface: 143.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 2
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:

MMs02199900
NANOSIN-ZINC01919896