MMsINC Database Search


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MMsINC code: MMs00231361

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S₂

SMILES:

S1\C(=C/c2ccccc2OC)\C(=O)N(CCC(=O)Nc2ccc(O)cc2)C1=S

InChI:

InChI=1/C20H18N2O4S2/c1-26-16-5-3-2-4-13(16)12-17-19(25)22(20(27)28-17)11-10-18(24)21-14-6-8-15(23)9-7-14/h2-9,12,23H,10-11H2,1H3,(H,21,24)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7507 kcal/mol

Physical Properties
Molecular Weight: 414.506 g/mol	logS: -5.80473	SlogP: 3.6308	Reactive groups: 0

Topological Properties
Globularity: 0.0301265	Sterimol/B1: 2.50509	Sterimol/B2: 3.68218	Sterimol/B3: 3.99446
Sterimol/B4: 9.06972	Sterimol/L: 21.2887

Surface and Volume Properties
Accessible surface: 681.936	Positive charged surface: 386.169	Negative charged surface: 295.767	Volume: 367.25
Hydrophobic surface: 455.114	Hydrophilic surface: 226.822

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.