MMsINC Database Search


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MMsINC code: MMs03273987

Type: Neutral
Formula: C₁₅H₂₄N₂S

SMILES:

S(\C(=N/CC(CC(C)C)C)\N)Cc1ccccc1

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9581 kcal/mol

Physical Properties
Molecular Weight: 264.437 g/mol	logS: -5.05602	SlogP: 4.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0784026	Sterimol/B1: 2.40552	Sterimol/B2: 2.83925	Sterimol/B3: 4.13182
Sterimol/B4: 7.46747	Sterimol/L: 15.1303

Surface and Volume Properties
Accessible surface: 558.852	Positive charged surface: 370.683	Negative charged surface: 188.169	Volume: 286.125
Hydrophobic surface: 407.334	Hydrophilic surface: 151.518

Pharmacophoric Properties
Hydrogen bond donors: 1	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.