MMsINC Database Search


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MMsINC code: MMs00857100

Type: Neutral
Formula: C₂₁H₁₇N₃OS

SMILES:

s1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C21H17N3OS/c1-14-8-9-20(26-14)19-11-17(16-6-2-3-7-18(16)24-19)21(25)23-13-15-5-4-10-22-12-15/h2-12H,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6949 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -4.96043	SlogP: 4.86312	Reactive groups: 0

Topological Properties
Globularity: 0.0397217	Sterimol/B1: 2.0084	Sterimol/B2: 3.50716	Sterimol/B3: 3.70901
Sterimol/B4: 12.9068	Sterimol/L: 14.7906

Surface and Volume Properties
Accessible surface: 628.561	Positive charged surface: 366.064	Negative charged surface: 256.904	Volume: 342
Hydrophobic surface: 554.832	Hydrophilic surface: 73.729

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.