MMsINC Database Search


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MMsINC code: MMs01109560

Type: Neutral
Formula: C₂₃H₂₀N₂OS

SMILES:

s1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C23H20N2OS/c1-14-7-6-10-19(16(14)3)25-23(26)18-13-21(22-12-11-15(2)27-22)24-20-9-5-4-8-17(18)20/h4-13H,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.945 kcal/mol

Physical Properties
Molecular Weight: 372.492 g/mol	logS: -6.90892	SlogP: 6.14086	Reactive groups: 0

Topological Properties
Globularity: 0.0263017	Sterimol/B1: 2.59033	Sterimol/B2: 3.71922	Sterimol/B3: 4.43646
Sterimol/B4: 9.69054	Sterimol/L: 16.2514

Surface and Volume Properties
Accessible surface: 641.01	Positive charged surface: 344.379	Negative charged surface: 291.601	Volume: 363.625
Hydrophobic surface: 600.616	Hydrophilic surface: 40.394

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.