MMsINC Database Search


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MMsINC code: MMs00236996

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

s1cccc1C(=O)Nc1cc(NC(=O)c2cccc(OC)c2OC)c(cc1)C

InChI:

InChI=1/C21H20N2O4S/c1-13-9-10-14(22-21(25)18-8-5-11-28-18)12-16(13)23-20(24)15-6-4-7-17(26-2)19(15)27-3/h4-12H,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.542 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.39276	SlogP: 4.57832	Reactive groups: 0

Topological Properties
Globularity: 0.031175	Sterimol/B1: 2.17663	Sterimol/B2: 3.13257	Sterimol/B3: 3.87177
Sterimol/B4: 10.1752	Sterimol/L: 18.5294

Surface and Volume Properties
Accessible surface: 665.225	Positive charged surface: 407.268	Negative charged surface: 257.957	Volume: 364.625
Hydrophobic surface: 595.034	Hydrophilic surface: 70.191

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.