MMsINC Database Search


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MMsINC code: MMs01649606

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)\C=C\c2nc3c(cc2)cccc3)C)CC1

InChI:

InChI=1/C19H20N2O5S/c1-21(16-10-11-27(24,25)13-16)18(22)12-26-19(23)9-8-15-7-6-14-4-2-3-5-17(14)20-15/h2-9,16H,10-13H2,1H3/b9-8+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.972 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -3.54225	SlogP: 1.4367	Reactive groups: 0

Topological Properties
Globularity: 0.0181426	Sterimol/B1: 2.69875	Sterimol/B2: 3.58464	Sterimol/B3: 3.64021
Sterimol/B4: 7.06854	Sterimol/L: 21.3398

Surface and Volume Properties
Accessible surface: 662.458	Positive charged surface: 367.419	Negative charged surface: 289.433	Volume: 349.25
Hydrophobic surface: 487.643	Hydrophilic surface: 174.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.