MMsINC Database Search


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MMsINC code: MMs00104245

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(c1)C)C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C17H22N2O2S/c1-12(2)9-15-5-7-16(8-6-15)22(20,21)19-17-11-13(3)10-14(4)18-17/h5-8,10-12H,9H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9842 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -4.90673	SlogP: 3.69771	Reactive groups: 0

Topological Properties
Globularity: 0.10672	Sterimol/B1: 2.2348	Sterimol/B2: 4.14501	Sterimol/B3: 6.2095
Sterimol/B4: 6.22822	Sterimol/L: 16.5235

Surface and Volume Properties
Accessible surface: 567.321	Positive charged surface: 338.093	Negative charged surface: 229.228	Volume: 310.125
Hydrophobic surface: 437.75	Hydrophilic surface: 129.571

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.