MMsINC Database Search


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MMsINC code: MMs00281288

Type: Neutral
Formula: C₁₉H₁₆N₂OS₃

SMILES:

S1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(Cc2ccccc2)C1=S

InChI:

InChI=1/C19H16N2OS3/c1-2-20-14-10-6-7-11-15(14)24-18(20)16-17(22)21(19(23)25-16)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5384 kcal/mol

Physical Properties
Molecular Weight: 384.548 g/mol	logS: -6.98295	SlogP: 5.1146	Reactive groups: 0

Topological Properties
Globularity: 0.0683731	Sterimol/B1: 2.78942	Sterimol/B2: 3.75591	Sterimol/B3: 3.88304
Sterimol/B4: 7.7046	Sterimol/L: 16.2565

Surface and Volume Properties
Accessible surface: 583.691	Positive charged surface: 295.293	Negative charged surface: 288.397	Volume: 345.25
Hydrophobic surface: 404.985	Hydrophilic surface: 178.706

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.