MMsINC Database Search


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MMsINC code: MMs01141060

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

s1c(ccc1C)CN(Cc1ccccc1)C(=O)CN(C(CC)C)C(=O)C

InChI:

InChI=1/C21H28N2O2S/c1-5-16(2)23(18(4)24)15-21(25)22(13-19-9-7-6-8-10-19)14-20-12-11-17(3)26-20/h6-12,16H,5,13-15H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6502 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -4.24311	SlogP: 4.76512	Reactive groups: 0

Topological Properties
Globularity: 0.116604	Sterimol/B1: 2.13601	Sterimol/B2: 4.97626	Sterimol/B3: 5.33724
Sterimol/B4: 8.76904	Sterimol/L: 14.6416

Surface and Volume Properties
Accessible surface: 633.689	Positive charged surface: 381.255	Negative charged surface: 252.434	Volume: 378.75
Hydrophobic surface: 545.218	Hydrophilic surface: 88.471

Pharmacophoric Properties
Hydrogen bond donors: 0	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.