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MMsINC code: MMs02592931

Type: Neutral
Formula: C₂₁H₁₉NO₃S₂

SMILES:

S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N(c2ccc(cc2)CCCC)C1=S

InChI:

InChI=1/C21H19NO3S2/c1-2-3-4-14-7-11-17(12-8-14)22-19(23)18(27-21(22)26)13-15-5-9-16(10-6-15)20(24)25/h5-13H,2-4H2,1H3,(H,24,25)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.757 kcal/mol

Physical Properties
Molecular Weight: 397.519 g/mol	logS: -8.05079	SlogP: 5.13317	Reactive groups: 0

Topological Properties
Globularity: 0.020615	Sterimol/B1: 3.08279	Sterimol/B2: 3.54682	Sterimol/B3: 4.09734
Sterimol/B4: 5.47844	Sterimol/L: 22.4686

Surface and Volume Properties
Accessible surface: 674.519	Positive charged surface: 359.304	Negative charged surface: 315.215	Volume: 364.625
Hydrophobic surface: 425.776	Hydrophilic surface: 248.743

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

MMs02592932
OTAVA-ZINC05371688