MMsINC Database Search


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MMsINC code: MMs01837179

Type: Neutral
Formula: C₁₉H₂₂N₄OS₂

SMILES:

s1cccc1Cc1nnc(SCC(=O)Nc2c(cccc2C)C)n1CC

InChI:

InChI=1/C19H22N4OS2/c1-4-23-16(11-15-9-6-10-25-15)21-22-19(23)26-12-17(24)20-18-13(2)7-5-8-14(18)3/h5-10H,4,11-12H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0017 kcal/mol

Physical Properties
Molecular Weight: 386.544 g/mol	logS: -5.58653	SlogP: 4.56431	Reactive groups: 0

Topological Properties
Globularity: 0.0861824	Sterimol/B1: 2.0724	Sterimol/B2: 2.53882	Sterimol/B3: 6.52952
Sterimol/B4: 7.20777	Sterimol/L: 18.8453

Surface and Volume Properties
Accessible surface: 660.954	Positive charged surface: 371.16	Negative charged surface: 289.794	Volume: 365.75
Hydrophobic surface: 534.69	Hydrophilic surface: 126.264

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.