MMsINC Database Search


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MMsINC code: MMs00713191

Type: Neutral
Formula: C₂₁H₂₁NO₃S₂

SMILES:

S1\C(=C\c2ccc(OCc3ccccc3)cc2)\C(=O)N(CCCOC)C1=S

InChI:

InChI=1/C21H21NO3S2/c1-24-13-5-12-22-20(23)19(27-21(22)26)14-16-8-10-18(11-9-16)25-15-17-6-3-2-4-7-17/h2-4,6-11,14H,5,12-13,15H2,1H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4857 kcal/mol

Physical Properties
Molecular Weight: 399.535 g/mol	logS: -6.40064	SlogP: 4.7697	Reactive groups: 0

Topological Properties
Globularity: 0.0250872	Sterimol/B1: 2.66493	Sterimol/B2: 4.40921	Sterimol/B3: 4.84995
Sterimol/B4: 5.36522	Sterimol/L: 23.4758

Surface and Volume Properties
Accessible surface: 703.056	Positive charged surface: 411.545	Negative charged surface: 291.511	Volume: 375
Hydrophobic surface: 555.004	Hydrophilic surface: 148.052

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

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Ions/Tautomers related molecules: no related molecules available.