MMsINC Database Search


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MMsINC code: MMs03518036

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

SMILES:

S1\C(=C/C=C\c2ccccc2)\C(=O)N(CCC(=O)Nc2ccc(O)cc2)C1=O

InChI:

InChI=1/C21H18N2O4S/c24-17-11-9-16(10-12-17)22-19(25)13-14-23-20(26)18(28-21(23)27)8-4-7-15-5-2-1-3-6-15/h1-12,24H,13-14H2,(H,22,25)/b7-4-,18-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8111 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -5.32034	SlogP: 4.0135	Reactive groups: 0

Topological Properties
Globularity: 0.0323495	Sterimol/B1: 2.56006	Sterimol/B2: 3.64951	Sterimol/B3: 3.73895
Sterimol/B4: 8.83746	Sterimol/L: 20.6504

Surface and Volume Properties
Accessible surface: 672.454	Positive charged surface: 356.915	Negative charged surface: 315.539	Volume: 356.125
Hydrophobic surface: 465.705	Hydrophilic surface: 206.749

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.