MMsINC Database Search


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MMsINC code: MMs01457892

Type: Neutral
Formula: C₂₁H₂₀N₂O₅S

SMILES:

S1\C(=C/c2ccc(OC)cc2)\C(=O)N(CCNC(=O)c2ccccc2OC)C1=O

InChI:

InChI=1/C21H20N2O5S/c1-27-15-9-7-14(8-10-15)13-18-20(25)23(21(26)29-18)12-11-22-19(24)16-5-3-4-6-17(16)28-2/h3-10,13H,11-12H2,1-2H3,(H,22,24)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.07 kcal/mol

Physical Properties
Molecular Weight: 412.466 g/mol	logS: -5.0259	SlogP: 3.1701	Reactive groups: 0

Topological Properties
Globularity: 0.0337368	Sterimol/B1: 2.61024	Sterimol/B2: 4.30931	Sterimol/B3: 5.27613
Sterimol/B4: 5.34105	Sterimol/L: 22.518

Surface and Volume Properties
Accessible surface: 692.778	Positive charged surface: 435.716	Negative charged surface: 257.062	Volume: 370.75
Hydrophobic surface: 532.773	Hydrophilic surface: 160.005

Pharmacophoric Properties
Hydrogen bond donors: 1	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.