MMsINC Database Search


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MMsINC code: MMs01633775

Type: Neutral
Formula: C₁₉H₁₇N₃OS₂

SMILES:

s1cccc1-c1nc(Nc2cc(OC)ccc2)c2c(sc(C)c2C)n1

InChI:

InChI=1/C19H17N3OS2/c1-11-12(2)25-19-16(11)18(20-13-6-4-7-14(10-13)23-3)21-17(22-19)15-8-5-9-24-15/h4-10H,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6291 kcal/mol

Physical Properties
Molecular Weight: 367.497 g/mol	logS: -7.3167	SlogP: 5.78884	Reactive groups: 0

Topological Properties
Globularity: 0.0308985	Sterimol/B1: 2.21711	Sterimol/B2: 2.63134	Sterimol/B3: 3.10369
Sterimol/B4: 11.2278	Sterimol/L: 15.7494

Surface and Volume Properties
Accessible surface: 594.017	Positive charged surface: 329.258	Negative charged surface: 259.32	Volume: 336.375
Hydrophobic surface: 547.078	Hydrophilic surface: 46.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.