MMsINC Database Search


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MMsINC code: MMs00122185

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

S(CC(C)=C)C1=Nc2c(cccc2)C(=O)N1CC=C

InChI:

InChI=1/C15H16N2OS/c1-4-9-17-14(18)12-7-5-6-8-13(12)16-15(17)19-10-11(2)3/h4-8H,1-2,9-10H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1955 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -4.14271	SlogP: 3.6252	Reactive groups: 0

Topological Properties
Globularity: 0.0768642	Sterimol/B1: 2.23033	Sterimol/B2: 4.46876	Sterimol/B3: 5.31124
Sterimol/B4: 6.82839	Sterimol/L: 13.9907

Surface and Volume Properties
Accessible surface: 519.354	Positive charged surface: 306.465	Negative charged surface: 212.89	Volume: 269.75
Hydrophobic surface: 369.881	Hydrophilic surface: 149.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.