MMsINC Database Search


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MMsINC code: MMs03232778

Type: Neutral
Formula: C₁₉H₂₁NS

SMILES:

S(C(C(C)C)c1c2c(n(c1)C)cccc2)c1ccccc1

InChI:

InChI=1/C19H21NS/c1-14(2)19(21-15-9-5-4-6-10-15)17-13-20(3)18-12-8-7-11-16(17)18/h4-14,19H,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0418 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -5.08884	SlogP: 6.1224	Reactive groups: 0

Topological Properties
Globularity: 0.336937	Sterimol/B1: 3.60999	Sterimol/B2: 4.47625	Sterimol/B3: 4.89691
Sterimol/B4: 7.70932	Sterimol/L: 12.9363

Surface and Volume Properties
Accessible surface: 536.212	Positive charged surface: 335.952	Negative charged surface: 200.26	Volume: 308.625
Hydrophobic surface: 475.141	Hydrophilic surface: 61.071

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