MMsINC Database Search


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MMsINC code: MMs01310484

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC(Cc1ccccc1)C)C)-c1ccccc1

InChI:

InChI=1/C22H21N3OS/c1-15(13-17-9-5-3-6-10-17)23-21(26)20-14-19-16(2)24-25(22(19)27-20)18-11-7-4-8-12-18/h3-12,14-15H,13H2,1-2H3,(H,23,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.045 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -6.57274	SlogP: 4.75639	Reactive groups: 0

Topological Properties
Globularity: 0.154475	Sterimol/B1: 2.20041	Sterimol/B2: 3.56788	Sterimol/B3: 6.29781
Sterimol/B4: 9.31171	Sterimol/L: 15.8674

Surface and Volume Properties
Accessible surface: 653.275	Positive charged surface: 350.453	Negative charged surface: 297.145	Volume: 369
Hydrophobic surface: 589.772	Hydrophilic surface: 63.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.