MMsINC Database Search


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MMsINC code: MMs00188551

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3ccc(OCC)cc3)ccc1)cccc2

InChI:

InChI=1/C22H18N2O2S/c1-2-26-18-12-10-15(11-13-18)21(25)23-17-7-5-6-16(14-17)22-24-19-8-3-4-9-20(19)27-22/h3-14H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8009 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -7.10323	SlogP: 5.6143	Reactive groups: 0

Topological Properties
Globularity: 0.0127382	Sterimol/B1: 2.50482	Sterimol/B2: 3.72475	Sterimol/B3: 4.04506
Sterimol/B4: 7.42563	Sterimol/L: 21.6992

Surface and Volume Properties
Accessible surface: 661.564	Positive charged surface: 371.888	Negative charged surface: 289.676	Volume: 354.75
Hydrophobic surface: 569.891	Hydrophilic surface: 91.673

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.