MMsINC Database Search


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MMsINC code: MMs02152437

Type: Neutral
Formula: C₁₉H₂₀O₃S₂

SMILES:

s1c(c2c(C(=O)CC(C2)(C)C)c1SC)C(OCc1ccccc1)=O

InChI:

InChI=1/C19H20O3S2/c1-19(2)9-13-15(14(20)10-19)18(23-3)24-16(13)17(21)22-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9398 kcal/mol

Physical Properties
Molecular Weight: 360.498 g/mol	logS: -6.27675	SlogP: 5.24847	Reactive groups: 0

Topological Properties
Globularity: 0.0699593	Sterimol/B1: 2.27277	Sterimol/B2: 3.52249	Sterimol/B3: 3.91608
Sterimol/B4: 10.0614	Sterimol/L: 16.3884

Surface and Volume Properties
Accessible surface: 611.908	Positive charged surface: 343.361	Negative charged surface: 268.547	Volume: 334.75
Hydrophobic surface: 479.964	Hydrophilic surface: 131.944

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.