MMsINC Database Search


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MMsINC code: MMs00444688

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(Cc2ccccc2)C)cc1C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C19H19N3O3S2/c1-14-8-9-20-18(10-14)21-19(23)17-11-16(13-26-17)27(24,25)22(2)12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1096 kcal/mol

Physical Properties
Molecular Weight: 401.511 g/mol	logS: -4.37004	SlogP: 3.79092	Reactive groups: 0

Topological Properties
Globularity: 0.0797953	Sterimol/B1: 2.70375	Sterimol/B2: 4.65242	Sterimol/B3: 5.19019
Sterimol/B4: 5.45789	Sterimol/L: 17.2952

Surface and Volume Properties
Accessible surface: 611.324	Positive charged surface: 347.256	Negative charged surface: 264.068	Volume: 357.375
Hydrophobic surface: 499.872	Hydrophilic surface: 111.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.