MMsINC Database Search


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MMsINC code: MMs00200843

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S₂

SMILES:

s1c2c(nc1SC1CC(=O)N(C1=O)c1ccc(OCC)cc1)cccc2

InChI:

InChI=1/C19H16N2O3S2/c1-2-24-13-9-7-12(8-10-13)21-17(22)11-16(18(21)23)26-19-20-14-5-3-4-6-15(14)25-19/h3-10,16H,2,11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6517 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -6.37923	SlogP: 4.1192	Reactive groups: 0

Topological Properties
Globularity: 0.0620735	Sterimol/B1: 2.5298	Sterimol/B2: 3.49647	Sterimol/B3: 4.35492
Sterimol/B4: 8.40407	Sterimol/L: 18.3494

Surface and Volume Properties
Accessible surface: 629.397	Positive charged surface: 343.033	Negative charged surface: 286.364	Volume: 340.5
Hydrophobic surface: 475.223	Hydrophilic surface: 154.174

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.