MMsINC Database Search


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MMsINC code: MMs01679283

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(C)c1cc(ccc1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2O3S/c1-24(22,23)15-6-4-5-13(11-15)18(21)19-10-9-14-12-20-17-8-3-2-7-16(14)17/h2-8,11-12,20H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6468 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.79097	SlogP: 2.54387	Reactive groups: 0

Topological Properties
Globularity: 0.0534561	Sterimol/B1: 2.45182	Sterimol/B2: 3.96346	Sterimol/B3: 4.1342
Sterimol/B4: 6.35311	Sterimol/L: 18.3072

Surface and Volume Properties
Accessible surface: 596.476	Positive charged surface: 321.033	Negative charged surface: 270.6	Volume: 316.25
Hydrophobic surface: 438.804	Hydrophilic surface: 157.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.