MMsINC Database Search


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MMsINC code: MMs02820682

Type: Neutral
Formula: C₂₂H₂₂N₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)\C=C\c1ccc(OCCC)cc1)-c1ccccc1

InChI:

InChI=1/C22H22N2O2S/c1-3-15-26-19-12-9-17(10-13-19)11-14-20(25)23-22-24-21(16(2)27-22)18-7-5-4-6-8-18/h4-14H,3,15H2,1-2H3,(H,23,24,25)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4499 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -6.61999	SlogP: 5.55922	Reactive groups: 0

Topological Properties
Globularity: 0.0069472	Sterimol/B1: 2.65515	Sterimol/B2: 2.86392	Sterimol/B3: 2.96754
Sterimol/B4: 7.4305	Sterimol/L: 22.929

Surface and Volume Properties
Accessible surface: 697.327	Positive charged surface: 405.848	Negative charged surface: 291.479	Volume: 370.25
Hydrophobic surface: 597.871	Hydrophilic surface: 99.456

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.