MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00178995

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(C(C)C)c(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9333 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -3.30112	SlogP: 3.3486	Reactive groups: 0

Topological Properties
Globularity: 0.143229	Sterimol/B1: 2.45154	Sterimol/B2: 2.79458	Sterimol/B3: 6.47374
Sterimol/B4: 7.25288	Sterimol/L: 16.9243

Surface and Volume Properties
Accessible surface: 598.549	Positive charged surface: 394.149	Negative charged surface: 204.4	Volume: 321
Hydrophobic surface: 437.45	Hydrophilic surface: 161.099

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.