MMsINC Database Search


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MMsINC code: MMs02425873

Type: Neutral
Formula: C₁₅H₂₄N₂S

SMILES:

S(Cc1ccccc1)C(NCC(CC(C)C)C)=N

InChI:

InChI=1/C15H24N2S/c1-12(2)9-13(3)10-17-15(16)18-11-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H2,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1858 kcal/mol

Physical Properties
Molecular Weight: 264.437 g/mol	logS: -5.05602	SlogP: 4.39277	Reactive groups: 0

Topological Properties
Globularity: 0.0476899	Sterimol/B1: 1.37435	Sterimol/B2: 3.32311	Sterimol/B3: 4.25095
Sterimol/B4: 5.69355	Sterimol/L: 18.8902

Surface and Volume Properties
Accessible surface: 554.817	Positive charged surface: 357.362	Negative charged surface: 197.455	Volume: 286.5
Hydrophobic surface: 406.654	Hydrophilic surface: 148.163

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.