MMsINC Database Search


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MMsINC code: MMs03628683

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S=C(Nc1cc(OC)ccc1)N(Cc1ccccc1OC)Cc1cccnc1

InChI:

InChI=1/C22H23N3O2S/c1-26-20-10-5-9-19(13-20)24-22(28)25(15-17-7-6-12-23-14-17)16-18-8-3-4-11-21(18)27-2/h3-14H,15-16H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.295 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -5.1542	SlogP: 5.0308	Reactive groups: 0

Topological Properties
Globularity: 0.132264	Sterimol/B1: 2.50725	Sterimol/B2: 6.21018	Sterimol/B3: 6.84206
Sterimol/B4: 7.58399	Sterimol/L: 15.313

Surface and Volume Properties
Accessible surface: 647.908	Positive charged surface: 440.646	Negative charged surface: 207.262	Volume: 384.125
Hydrophobic surface: 569.324	Hydrophilic surface: 78.584

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.