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MMsINC code: MMs03316515

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

s1c(nc(C)c1C(O)=O)-c1c2c(ccc1OCCCC)cccc2

InChI:

InChI=1/C19H19NO3S/c1-3-4-11-23-15-10-9-13-7-5-6-8-14(13)16(15)18-20-12(2)17(24-18)19(21)22/h5-10H,3-4,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.665 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -6.34834	SlogP: 5.14882	Reactive groups: 0

Topological Properties
Globularity: 0.0506933	Sterimol/B1: 3.55286	Sterimol/B2: 3.73345	Sterimol/B3: 6.63047
Sterimol/B4: 6.97638	Sterimol/L: 15.6949

Surface and Volume Properties
Accessible surface: 608.206	Positive charged surface: 366.176	Negative charged surface: 230.101	Volume: 323.375
Hydrophobic surface: 485.71	Hydrophilic surface: 122.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03316516
PUBCHEM-ZINC05592408