MMsINC Database Search


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MMsINC code: MMs01769028

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S₂

SMILES:

S1\C(=C\C(=C\c2ccccc2)\C)\C(=O)N(NC(=O)c2ccc(O)cc2)C1=S

InChI:

InChI=1/C20H16N2O3S2/c1-13(11-14-5-3-2-4-6-14)12-17-19(25)22(20(26)27-17)21-18(24)15-7-9-16(23)10-8-15/h2-12,23H,1H3,(H,21,24)/b13-11-,17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.769 kcal/mol

Physical Properties
Molecular Weight: 396.491 g/mol	logS: -7.07806	SlogP: 3.8847	Reactive groups: 0

Topological Properties
Globularity: 0.088236	Sterimol/B1: 2.41318	Sterimol/B2: 2.90243	Sterimol/B3: 6.68944
Sterimol/B4: 7.6615	Sterimol/L: 18.5049

Surface and Volume Properties
Accessible surface: 646.661	Positive charged surface: 303.696	Negative charged surface: 342.966	Volume: 354.625
Hydrophobic surface: 437.398	Hydrophilic surface: 209.263

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.