MMsINC Database Search


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MMsINC code: MMs01264913

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCCc1ccccc1)C)Cc1ccccc1

InChI:

InChI=1/C22H21N3OS/c1-16-19-14-20(21(26)23-13-12-17-8-4-2-5-9-17)27-22(19)25(24-16)15-18-10-6-3-7-11-18/h2-11,14H,12-13,15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2664 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -6.18957	SlogP: 4.69339	Reactive groups: 0

Topological Properties
Globularity: 0.0443573	Sterimol/B1: 2.30894	Sterimol/B2: 2.70734	Sterimol/B3: 4.77439
Sterimol/B4: 9.65463	Sterimol/L: 19.9482

Surface and Volume Properties
Accessible surface: 680.066	Positive charged surface: 384.786	Negative charged surface: 289.603	Volume: 368.125
Hydrophobic surface: 612.086	Hydrophilic surface: 67.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.