MMsINC Database Search


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MMsINC code: MMs01670271

Type: Neutral
Formula: C₁₇H₂₁N₃O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C(C)(C)C)c1ncccn1

InChI:

InChI=1/C17H21N3O2S/c1-17(2,3)12-6-7-14(22-4)13(10-12)20-15(21)11-23-16-18-8-5-9-19-16/h5-10H,11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.63 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -5.97727	SlogP: 3.5135	Reactive groups: 0

Topological Properties
Globularity: 0.0344878	Sterimol/B1: 3.44303	Sterimol/B2: 3.50497	Sterimol/B3: 3.73035
Sterimol/B4: 8.50679	Sterimol/L: 17.3155

Surface and Volume Properties
Accessible surface: 602.479	Positive charged surface: 431.766	Negative charged surface: 170.713	Volume: 322
Hydrophobic surface: 442.944	Hydrophilic surface: 159.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.