MMsINC Database Search


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MMsINC code: MMs01124237

Type: Neutral
Formula: C₂₁H₁₉NO₂S₂

SMILES:

S1CCN(C(=O)c2sccc2)C1c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C21H19NO2S2/c23-20(19-7-4-13-25-19)22-12-14-26-21(22)17-8-10-18(11-9-17)24-15-16-5-2-1-3-6-16/h1-11,13,21H,12,14-15H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.052 kcal/mol

Physical Properties
Molecular Weight: 381.52 g/mol	logS: -5.83932	SlogP: 5.5768	Reactive groups: 0

Topological Properties
Globularity: 0.0696932	Sterimol/B1: 3.39816	Sterimol/B2: 3.95049	Sterimol/B3: 5.18682
Sterimol/B4: 6.37144	Sterimol/L: 17.5639

Surface and Volume Properties
Accessible surface: 635.809	Positive charged surface: 342.436	Negative charged surface: 293.373	Volume: 356
Hydrophobic surface: 559.684	Hydrophilic surface: 76.125

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

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Ions/Tautomers related molecules: no related molecules available.