MMsINC Database Search


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MMsINC code: MMs02032473

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1c(cccc1C)C)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C19H20N2O3S/c1-12-5-3-6-13(2)18(12)20-25(23,24)16-9-14-7-4-8-21-17(22)11-15(10-16)19(14)21/h3,5-6,9-10,20H,4,7-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8891 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.03327	SlogP: 2.93948	Reactive groups: 0

Topological Properties
Globularity: 0.19716	Sterimol/B1: 2.17065	Sterimol/B2: 4.08282	Sterimol/B3: 5.91461
Sterimol/B4: 6.59949	Sterimol/L: 14.0174

Surface and Volume Properties
Accessible surface: 552.509	Positive charged surface: 354.918	Negative charged surface: 197.591	Volume: 324
Hydrophobic surface: 438.905	Hydrophilic surface: 113.604

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.