MMsINC Database Search


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MMsINC code: MMs01198208

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(Cc1oc(cc1)C(=O)N(CCC)CCC)c1oc2c(n1)cccc2

InChI:

InChI=1/C19H22N2O3S/c1-3-11-21(12-4-2)18(22)17-10-9-14(23-17)13-25-19-20-15-7-5-6-8-16(15)24-19/h5-10H,3-4,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5345 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -6.40852	SlogP: 5.2417	Reactive groups: 0

Topological Properties
Globularity: 0.0634265	Sterimol/B1: 3.00809	Sterimol/B2: 3.6371	Sterimol/B3: 5.18121
Sterimol/B4: 6.50179	Sterimol/L: 19.6766

Surface and Volume Properties
Accessible surface: 638.789	Positive charged surface: 390.355	Negative charged surface: 248.434	Volume: 347.25
Hydrophobic surface: 481.695	Hydrophilic surface: 157.094

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.