MMsINC Database Search


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MMsINC code: MMs01705019

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

s1c(nc(C)c1C(OCC(=O)NC1CCCCC1)=O)-c1ccccc1

InChI:

InChI=1/C19H22N2O3S/c1-13-17(25-18(20-13)14-8-4-2-5-9-14)19(23)24-12-16(22)21-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0109 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -5.43192	SlogP: 3.72422	Reactive groups: 0

Topological Properties
Globularity: 0.0204177	Sterimol/B1: 1.969	Sterimol/B2: 3.17985	Sterimol/B3: 3.63223
Sterimol/B4: 9.2769	Sterimol/L: 20.0664

Surface and Volume Properties
Accessible surface: 655.093	Positive charged surface: 422.166	Negative charged surface: 232.927	Volume: 342.25
Hydrophobic surface: 563.341	Hydrophilic surface: 91.752

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.