MMsINC Database Search


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MMsINC code: MMs00518639

Type: Neutral
Formula: C₁₉H₂₆N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccncc1)c1cc(cc(C)c1C)C(C)(C)C

InChI:

InChI=1/C19H26N2O2S/c1-14-12-17(19(3,4)5)13-18(15(14)2)24(22,23)21-11-8-16-6-9-20-10-7-16/h6-7,9-10,12-13,21H,8,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2836 kcal/mol

Physical Properties
Molecular Weight: 346.495 g/mol	logS: -4.44806	SlogP: 3.51691	Reactive groups: 0

Topological Properties
Globularity: 0.193596	Sterimol/B1: 2.80013	Sterimol/B2: 2.89518	Sterimol/B3: 6.78699
Sterimol/B4: 8.10207	Sterimol/L: 14.199

Surface and Volume Properties
Accessible surface: 612.719	Positive charged surface: 395.396	Negative charged surface: 217.323	Volume: 347
Hydrophobic surface: 473.11	Hydrophilic surface: 139.609

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.