MMsINC Database Search


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MMsINC code: MMs02819476

Type: Neutral
Formula: C₁₆H₁₉NS

SMILES:

S(c1ncccc1C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H19NS/c1-12-6-5-11-17-15(12)18-14-9-7-13(8-10-14)16(2,3)4/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6703 kcal/mol

Physical Properties
Molecular Weight: 257.401 g/mol	logS: -5.46331	SlogP: 4.83872	Reactive groups: 0

Topological Properties
Globularity: 0.0875495	Sterimol/B1: 2.35222	Sterimol/B2: 3.51059	Sterimol/B3: 3.76584
Sterimol/B4: 6.1295	Sterimol/L: 14.7161

Surface and Volume Properties
Accessible surface: 512.215	Positive charged surface: 328.315	Negative charged surface: 183.9	Volume: 271.625
Hydrophobic surface: 430.03	Hydrophilic surface: 82.185

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.