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MMsINC code: MMs02314106

Type: Tautomer
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(CCC=1C(=O)N(N(C=1O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H18N2O2S/c1-23-13-12-16-17(21)19(14-8-4-2-5-9-14)20(18(16)22)15-10-6-3-7-11-15/h2-11,21H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4458 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.3458	SlogP: 3.9775	Reactive groups: 0

Topological Properties
Globularity: 0.0985011	Sterimol/B1: 2.70867	Sterimol/B2: 4.52118	Sterimol/B3: 5.59925
Sterimol/B4: 6.04968	Sterimol/L: 15.3285

Surface and Volume Properties
Accessible surface: 573.561	Positive charged surface: 325.76	Negative charged surface: 247.8	Volume: 314.5
Hydrophobic surface: 471.585	Hydrophilic surface: 101.976

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

MMs02314105
NCID-ZINC01679510