MMsINC Database Search


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MMsINC code: MMs01710786

Type: Neutral
Formula: C₁₆H₁₇N₃OS

SMILES:

s1cc(cc1)\C=C\C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C16H17N3OS/c20-16(5-4-14-6-12-21-13-14)19-10-8-18(9-11-19)15-3-1-2-7-17-15/h1-7,12-13H,8-11H2/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.026 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -2.5083	SlogP: 2.5051	Reactive groups: 0

Topological Properties
Globularity: 0.0532262	Sterimol/B1: 3.00473	Sterimol/B2: 3.63931	Sterimol/B3: 3.79249
Sterimol/B4: 6.34458	Sterimol/L: 17.6523

Surface and Volume Properties
Accessible surface: 539.808	Positive charged surface: 317.924	Negative charged surface: 221.884	Volume: 286.875
Hydrophobic surface: 485.745	Hydrophilic surface: 54.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.