MMsINC Database Search


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MMsINC code: MMs01751825

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC1CC1)C)-c1cc(ccc1)C

InChI:

InChI=1/C17H17N3OS/c1-10-4-3-5-13(8-10)20-17-14(11(2)19-20)9-15(22-17)16(21)18-12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3205 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -5.44246	SlogP: 3.59604	Reactive groups: 0

Topological Properties
Globularity: 0.035343	Sterimol/B1: 2.51065	Sterimol/B2: 3.65488	Sterimol/B3: 4.07707
Sterimol/B4: 7.63019	Sterimol/L: 16.878

Surface and Volume Properties
Accessible surface: 578.649	Positive charged surface: 317.052	Negative charged surface: 255.463	Volume: 299.25
Hydrophobic surface: 478.754	Hydrophilic surface: 99.895

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.