MMsINC Database Search


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MMsINC code: MMs01627546

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S1\C(=C/c2ccc(cc2)C)\C(=O)N(CCNC(=O)\C=C\c2occc2)C1=O

InChI:

InChI=1/C20H18N2O4S/c1-14-4-6-15(7-5-14)13-17-19(24)22(20(25)27-17)11-10-21-18(23)9-8-16-3-2-12-26-16/h2-9,12-13H,10-11H2,1H3,(H,21,23)/b9-8+,17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6847 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -5.65645	SlogP: 3.45392	Reactive groups: 0

Topological Properties
Globularity: 0.021455	Sterimol/B1: 2.36157	Sterimol/B2: 3.98273	Sterimol/B3: 4.44713
Sterimol/B4: 4.57138	Sterimol/L: 23.6737

Surface and Volume Properties
Accessible surface: 667.532	Positive charged surface: 345.77	Negative charged surface: 321.762	Volume: 352.625
Hydrophobic surface: 502.704	Hydrophilic surface: 164.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.