MMsINC Database Search


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MMsINC code: MMs01925814

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

s1cccc1C(=O)N(CC1=Cc2cc(ccc2NC1=O)C)CCC

InChI:

InChI=1/C19H20N2O2S/c1-3-8-21(19(23)17-5-4-9-24-17)12-15-11-14-10-13(2)6-7-16(14)20-18(15)22/h4-7,9-11H,3,8,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9664 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.86883	SlogP: 3.94442	Reactive groups: 0

Topological Properties
Globularity: 0.0770291	Sterimol/B1: 2.43036	Sterimol/B2: 3.05119	Sterimol/B3: 4.38781
Sterimol/B4: 8.1946	Sterimol/L: 15.4796

Surface and Volume Properties
Accessible surface: 569.867	Positive charged surface: 340.741	Negative charged surface: 229.126	Volume: 323.875
Hydrophobic surface: 462.925	Hydrophilic surface: 106.942

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

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Ions/Tautomers related molecules: no related molecules available.