MMsINC Database Search


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MMsINC code: MMs00656339

Type: Neutral
Formula: C₂₃H₂₀N₂O₃S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3cccc(C)c3OC)c(OC)cc1)cccc2

InChI:

InChI=1/C23H20N2O3S/c1-14-7-6-8-16(21(14)28-3)22(26)24-18-13-15(11-12-19(18)27-2)23-25-17-9-4-5-10-20(17)29-23/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)=130.013 kcal/mol

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

Topological Properties
Globularity: 0.0369314	Sterimol/B1: 2.40589	Sterimol/B2: 3.18422	Sterimol/B3: 3.89781
Sterimol/B4: 10.7662	Sterimol/L: 18.3835

Surface and Volume Properties
Accessible surface: 676.187	Positive charged surface: 431.674	Negative charged surface: 244.513	Volume: 383.25
Hydrophobic surface: 621.851	Hydrophilic surface: 54.336

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.