MMsINC Database Search


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MMsINC code: MMs00581139

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1c1cccnc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H24N2O2S/c1-14-11-15(2)19(16(3)12-14)24(22,23)21-10-5-4-8-18(21)17-7-6-9-20-13-17/h6-7,9,11-13,18H,4-5,8,10H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.839 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -3.35721	SlogP: 4.01826	Reactive groups: 0

Topological Properties
Globularity: 0.17416	Sterimol/B1: 3.05094	Sterimol/B2: 5.09656	Sterimol/B3: 5.13682
Sterimol/B4: 6.2528	Sterimol/L: 13.3641

Surface and Volume Properties
Accessible surface: 538.974	Positive charged surface: 374.932	Negative charged surface: 164.042	Volume: 329.875
Hydrophobic surface: 501.356	Hydrophilic surface: 37.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.