MMsINC Database Search


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MMsINC code: MMs01622541

Type: Neutral
Formula: C₂₁H₂₄N₂OS

SMILES:

S\1C=C(N(C(COC)C)/C/1=N\c1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C21H24N2OS/c1-4-17-10-12-18(13-11-17)20-15-25-21(23(20)16(2)14-24-3)22-19-8-6-5-7-9-19/h5-13,15-16H,4,14H2,1-3H3/b22-21-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0381 kcal/mol

Physical Properties
Molecular Weight: 352.502 g/mol	logS: -5.74173	SlogP: 5.31877	Reactive groups: 0

Topological Properties
Globularity: 0.12506	Sterimol/B1: 4.44868	Sterimol/B2: 4.52808	Sterimol/B3: 4.87811
Sterimol/B4: 5.47817	Sterimol/L: 18.2745

Surface and Volume Properties
Accessible surface: 628.003	Positive charged surface: 402.651	Negative charged surface: 225.352	Volume: 358.875
Hydrophobic surface: 551.715	Hydrophilic surface: 76.288

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.