MMsINC Database Search


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MMsINC code: MMs01680527

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

S(CC(=O)c1[nH]ccc1)c1nc2c(ccc(OC)c2)c(c1)-c1ccccc1

InChI:

InChI=1/C22H18N2O2S/c1-26-16-9-10-17-18(15-6-3-2-4-7-15)13-22(24-20(17)12-16)27-14-21(25)19-8-5-11-23-19/h2-13,23H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1125 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -6.47823	SlogP: 5.2135	Reactive groups: 0

Topological Properties
Globularity: 0.0195437	Sterimol/B1: 2.53791	Sterimol/B2: 2.81137	Sterimol/B3: 3.35594
Sterimol/B4: 10.7571	Sterimol/L: 18.7174

Surface and Volume Properties
Accessible surface: 652.387	Positive charged surface: 367.225	Negative charged surface: 276.252	Volume: 356.125
Hydrophobic surface: 505.132	Hydrophilic surface: 147.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.