MMsINC Database Search


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MMsINC code: MMs00986646

Type: Neutral
Formula: C₁₉H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)N1CC(CC(C1)C)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C19H25N3O3S/c1-14-10-15(2)12-22(11-14)18(23)13-21(3)26(24,25)17-8-4-6-16-7-5-9-20-19(16)17/h4-9,14-15H,10-13H2,1-3H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3552 kcal/mol

Physical Properties
Molecular Weight: 375.493 g/mol	logS: -3.11125	SlogP: 2.3598	Reactive groups: 0

Topological Properties
Globularity: 0.129911	Sterimol/B1: 2.84923	Sterimol/B2: 3.90583	Sterimol/B3: 4.75291
Sterimol/B4: 7.15125	Sterimol/L: 14.7558

Surface and Volume Properties
Accessible surface: 573.841	Positive charged surface: 386.901	Negative charged surface: 182.885	Volume: 351.375
Hydrophobic surface: 457.814	Hydrophilic surface: 116.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.