MMsINC Database Search


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MMsINC code: MMs01045912

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S₂

SMILES:

s1c2N=C3N(CCCC3)C(=O)c2c(C)c1C(=O)Nc1cc(SC)ccc1

InChI:

InChI=1/C19H19N3O2S2/c1-11-15-18(21-14-8-3-4-9-22(14)19(15)24)26-16(11)17(23)20-12-6-5-7-13(10-12)25-2/h5-7,10H,3-4,8-9H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4825 kcal/mol

Physical Properties
Molecular Weight: 385.512 g/mol	logS: -5.78955	SlogP: 4.70042	Reactive groups: 0

Topological Properties
Globularity: 0.0174265	Sterimol/B1: 2.19586	Sterimol/B2: 2.57112	Sterimol/B3: 4.00919
Sterimol/B4: 6.51613	Sterimol/L: 19.6842

Surface and Volume Properties
Accessible surface: 618.828	Positive charged surface: 357.33	Negative charged surface: 261.499	Volume: 343.875
Hydrophobic surface: 500.459	Hydrophilic surface: 118.369

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.