MMsINC Database Search


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MMsINC code: MMs01082548

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)=128.619 kcal/mol

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

Topological Properties
Globularity: 0.119117	Sterimol/B1: 2.36965	Sterimol/B2: 2.45392	Sterimol/B3: 5.94747
Sterimol/B4: 6.89886	Sterimol/L: 16.55

Surface and Volume Properties
Accessible surface: 587.664	Positive charged surface: 281.195	Negative charged surface: 306.469	Volume: 340.375
Hydrophobic surface: 404.776	Hydrophilic surface: 182.888

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.