MMsINC Database Search


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MMsINC code: MMs01943907

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S₂

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CCC(=O)NCCc2ccc(O)cc2)C1=S

InChI:

InChI=1/C21H20N2O3S2/c24-17-8-6-15(7-9-17)10-12-22-19(25)11-13-23-20(26)18(28-21(23)27)14-16-4-2-1-3-5-16/h1-9,14,24H,10-13H2,(H,22,25)/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4211 kcal/mol

Physical Properties
Molecular Weight: 412.534 g/mol	logS: -5.75986	SlogP: 3.34237	Reactive groups: 0

Topological Properties
Globularity: 0.0180314	Sterimol/B1: 2.72723	Sterimol/B2: 4.15999	Sterimol/B3: 4.18841
Sterimol/B4: 5.87279	Sterimol/L: 23.8756

Surface and Volume Properties
Accessible surface: 699.463	Positive charged surface: 372.228	Negative charged surface: 327.236	Volume: 378.875
Hydrophobic surface: 474.131	Hydrophilic surface: 225.332

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.