MMsINC Database Search


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MMsINC code: MMs00975216

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

s1cccc1-c1nc(on1)CCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H17N3O2S/c1-12-4-6-13(7-5-12)11-18-15(21)8-9-16-19-17(20-22-16)14-3-2-10-23-14/h2-7,10H,8-9,11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3971 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -5.13762	SlogP: 3.62189	Reactive groups: 0

Topological Properties
Globularity: 0.0413315	Sterimol/B1: 2.44865	Sterimol/B2: 2.98588	Sterimol/B3: 4.29098
Sterimol/B4: 6.45212	Sterimol/L: 20.2854

Surface and Volume Properties
Accessible surface: 620.426	Positive charged surface: 340.393	Negative charged surface: 280.034	Volume: 308
Hydrophobic surface: 515.482	Hydrophilic surface: 104.944

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.