MMsINC Database Search


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MMsINC code: MMs00983111

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CCC(CC1)C(=O)N)cccc3C

InChI:

InChI=1/C19H20N2O3S/c1-11-3-2-4-14-16(11)17-13(10-24-14)9-15(25-17)19(23)21-7-5-12(6-8-21)18(20)22/h2-4,9,12H,5-8,10H2,1H3,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.017 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.86099	SlogP: 3.21982	Reactive groups: 0

Topological Properties
Globularity: 0.0836145	Sterimol/B1: 2.33204	Sterimol/B2: 2.35619	Sterimol/B3: 5.08532
Sterimol/B4: 6.90833	Sterimol/L: 16.4916

Surface and Volume Properties
Accessible surface: 580.686	Positive charged surface: 378.38	Negative charged surface: 202.306	Volume: 324.5
Hydrophobic surface: 421.906	Hydrophilic surface: 158.78

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.