MMsINC Database Search


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MMsINC code: MMs01843375

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S₂

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CCCC(=O)Nc2cc(O)ccc2)C1=S

InChI:

InChI=1/C20H18N2O3S2/c23-16-9-4-8-15(13-16)21-18(24)10-5-11-22-19(25)17(27-20(22)26)12-14-6-2-1-3-7-14/h1-4,6-9,12-13,23H,5,10-11H2,(H,21,24)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2132 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -5.95612	SlogP: 4.0123	Reactive groups: 0

Topological Properties
Globularity: 0.0441104	Sterimol/B1: 3.07351	Sterimol/B2: 4.33094	Sterimol/B3: 4.35658
Sterimol/B4: 5.90506	Sterimol/L: 21.5594

Surface and Volume Properties
Accessible surface: 674.032	Positive charged surface: 353.305	Negative charged surface: 320.728	Volume: 362.125
Hydrophobic surface: 450.602	Hydrophilic surface: 223.43

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.