MMsINC Database Search


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MMsINC code: MMs03036329

Type: Neutral
Formula: C₂₂H₂₃N₃OS

SMILES:

S=C(Nc1cc(OC)ccc1)N(Cc1ccc(cc1)C)Cc1ncccc1

InChI:

InChI=1/C22H23N3OS/c1-17-9-11-18(12-10-17)15-25(16-20-6-3-4-13-23-20)22(27)24-19-7-5-8-21(14-19)26-2/h3-14H,15-16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.138 kcal/mol

Physical Properties
Molecular Weight: 377.512 g/mol	logS: -5.73066	SlogP: 5.33062	Reactive groups: 0

Topological Properties
Globularity: 0.113206	Sterimol/B1: 2.44935	Sterimol/B2: 3.97589	Sterimol/B3: 4.42033
Sterimol/B4: 10.9458	Sterimol/L: 16.3557

Surface and Volume Properties
Accessible surface: 654.528	Positive charged surface: 420.162	Negative charged surface: 234.366	Volume: 375.5
Hydrophobic surface: 587.294	Hydrophilic surface: 67.234

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.