MMsINC Database Search


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MMsINC code: MMs00333883

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(C(C)C)c(OC)cc1C

InChI:

InChI=1/C17H22N2O3S/c1-12(2)15-9-17(13(3)8-16(15)22-4)23(20,21)19-11-14-6-5-7-18-10-14/h5-10,12,19H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6559 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -3.13438	SlogP: 3.26692	Reactive groups: 0

Topological Properties
Globularity: 0.140848	Sterimol/B1: 2.51406	Sterimol/B2: 3.61758	Sterimol/B3: 5.37359
Sterimol/B4: 6.83662	Sterimol/L: 15.4878

Surface and Volume Properties
Accessible surface: 588.763	Positive charged surface: 399.66	Negative charged surface: 189.103	Volume: 319.875
Hydrophobic surface: 452.484	Hydrophilic surface: 136.279

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.