MMsINC Database Search


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MMsINC code: MMs01699052

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

s1c2c(nc1CN(C(=O)COc1cc(ccc1C(C)C)C)C)cccc2

InChI:

InChI=1/C21H24N2O2S/c1-14(2)16-10-9-15(3)11-18(16)25-13-21(24)23(4)12-20-22-17-7-5-6-8-19(17)26-20/h5-11,14H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.236 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.4515	SlogP: 5.03192	Reactive groups: 0

Topological Properties
Globularity: 0.109421	Sterimol/B1: 2.10281	Sterimol/B2: 2.40962	Sterimol/B3: 6.1603
Sterimol/B4: 8.86545	Sterimol/L: 17.1194

Surface and Volume Properties
Accessible surface: 669.693	Positive charged surface: 430.745	Negative charged surface: 238.947	Volume: 363.75
Hydrophobic surface: 577.363	Hydrophilic surface: 92.33

Pharmacophoric Properties
Hydrogen bond donors: 0	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.