MMsINC Database Search


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MMsINC code: MMs02917392

Type: Neutral
Formula: C₂₁H₁₇N₃OS

SMILES:

s1c(ccc1CC)-c1nc2c(cccc2)c(c1)C(=O)Nc1cccnc1

InChI:

InChI=1/C21H17N3OS/c1-2-15-9-10-20(26-15)19-12-17(16-7-3-4-8-18(16)24-19)21(25)23-14-6-5-11-22-13-14/h3-13H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.384 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -5.21816	SlogP: 5.17297	Reactive groups: 0

Topological Properties
Globularity: 0.0198826	Sterimol/B1: 2.07037	Sterimol/B2: 3.46609	Sterimol/B3: 3.64988
Sterimol/B4: 9.99589	Sterimol/L: 16.5492

Surface and Volume Properties
Accessible surface: 620.55	Positive charged surface: 375.791	Negative charged surface: 239.551	Volume: 340.125
Hydrophobic surface: 531.124	Hydrophilic surface: 89.426

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.