MMsINC Database Search


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MMsINC code: MMs00140874

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S(C(C)C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C

InChI:

InChI=1/C18H18N2OS/c1-12(2)22-18-19-15-10-6-5-9-14(15)17(21)20(18)16-11-7-4-8-13(16)3/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3366 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -5.77205	SlogP: 4.78452	Reactive groups: 0

Topological Properties
Globularity: 0.18497	Sterimol/B1: 2.24339	Sterimol/B2: 4.43896	Sterimol/B3: 6.18971
Sterimol/B4: 7.65582	Sterimol/L: 14.2176

Surface and Volume Properties
Accessible surface: 535.665	Positive charged surface: 311.973	Negative charged surface: 223.692	Volume: 304.25
Hydrophobic surface: 456.09	Hydrophilic surface: 79.575

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.