MMsINC Database Search


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MMsINC code: MMs02593504

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

S1\C(=C/c2n(ccc2)C)\C(=O)N=C1Nc1ccccc1CC

InChI:

InChI=1/C17H17N3OS/c1-3-12-7-4-5-9-14(12)18-17-19-16(21)15(22-17)11-13-8-6-10-20(13)2/h4-11H,3H2,1-2H3,(H,18,19,21)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9264 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -4.17513	SlogP: 4.02907	Reactive groups: 0

Topological Properties
Globularity: 0.0533325	Sterimol/B1: 2.82344	Sterimol/B2: 3.10536	Sterimol/B3: 4.43967
Sterimol/B4: 6.71813	Sterimol/L: 15.9287

Surface and Volume Properties
Accessible surface: 553.339	Positive charged surface: 317.25	Negative charged surface: 236.089	Volume: 297.5
Hydrophobic surface: 424.002	Hydrophilic surface: 129.337

Pharmacophoric Properties
Hydrogen bond donors: 1	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.