MMsINC Database Search


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MMsINC code: MMs02378394

Type: Neutral
Formula: C₁₉H₂₇NS

SMILES:

S=C1N(C)C(C12C(CCCC2(C)C)(C)C)c1ccccc1

InChI:

InChI=1/C19H27NS/c1-17(2)12-9-13-18(3,4)19(17)15(20(5)16(19)21)14-10-7-6-8-11-14/h6-8,10-11,15H,9,12-13H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=242.161 kcal/mol

Physical Properties
Molecular Weight: 301.498 g/mol	logS: -6.83572	SlogP: 5.3187	Reactive groups: 0

Topological Properties
Globularity: 0.359874	Sterimol/B1: 2.90273	Sterimol/B2: 4.31572	Sterimol/B3: 5.36897
Sterimol/B4: 6.00053	Sterimol/L: 12.1171

Surface and Volume Properties
Accessible surface: 475.778	Positive charged surface: 297.805	Negative charged surface: 172.478	Volume: 306.5
Hydrophobic surface: 375.64	Hydrophilic surface: 100.138

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.