MMsINC Database Search


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MMsINC code: MMs00191436

Type: Neutral
Formula: C₂₃H₂₀N₂O₃S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3cc(OC)c(OC)cc3)c(cc1)C)cccc2

InChI:

InChI=1/C23H20N2O3S/c1-14-8-9-16(23-25-17-6-4-5-7-21(17)29-23)12-18(14)24-22(26)15-10-11-19(27-2)20(13-15)28-3/h4-13H,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.037 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -6.98687	SlogP: 5.54122	Reactive groups: 0

Topological Properties
Globularity: 0.0188994	Sterimol/B1: 2.28848	Sterimol/B2: 3.02625	Sterimol/B3: 3.83587
Sterimol/B4: 10.7441	Sterimol/L: 20.6055

Surface and Volume Properties
Accessible surface: 689.038	Positive charged surface: 435.555	Negative charged surface: 253.483	Volume: 379.5
Hydrophobic surface: 618.448	Hydrophilic surface: 70.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.