MMsINC Database Search


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MMsINC code: MMs01323467

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

S1CCN=C1NC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17N3OS/c21-16(20-17-18-11-12-22-17)19-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9321 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -4.81889	SlogP: 3.2735	Reactive groups: 0

Topological Properties
Globularity: 0.12847	Sterimol/B1: 2.50606	Sterimol/B2: 3.49596	Sterimol/B3: 4.44083
Sterimol/B4: 8.51141	Sterimol/L: 14.9479

Surface and Volume Properties
Accessible surface: 565.553	Positive charged surface: 340.461	Negative charged surface: 225.092	Volume: 298.5
Hydrophobic surface: 449.531	Hydrophilic surface: 116.022

Pharmacophoric Properties
Hydrogen bond donors: 2	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.