MMsINC Database Search


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MMsINC code: MMs00562696

Type: Neutral
Formula: C₂₁H₂₄N₂S

SMILES:

S\1C=C(N(C(C)(C)C)/C/1=N/c1ccc(cc1C)C)c1ccccc1

InChI:

InChI=1/C21H24N2S/c1-15-11-12-18(16(2)13-15)22-20-23(21(3,4)5)19(14-24-20)17-9-7-6-8-10-17/h6-14H,1-5H3/b22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=238.146 kcal/mol

Physical Properties
Molecular Weight: 336.503 g/mol	logS: -5.89876	SlogP: 6.13684	Reactive groups: 0

Topological Properties
Globularity: 0.0558535	Sterimol/B1: 2.90642	Sterimol/B2: 3.50194	Sterimol/B3: 4.00715
Sterimol/B4: 5.6342	Sterimol/L: 17.4241

Surface and Volume Properties
Accessible surface: 573.533	Positive charged surface: 325.362	Negative charged surface: 248.171	Volume: 339.375
Hydrophobic surface: 497.948	Hydrophilic surface: 75.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.