MMsINC Database Search


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MMsINC code: MMs01394648

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S(CCCC(=O)c1ccccc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C18H18N2OS/c1-13-9-10-15-16(12-13)20-18(19-15)22-11-5-8-17(21)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8813 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -6.08458	SlogP: 4.62652	Reactive groups: 0

Topological Properties
Globularity: 0.00597442	Sterimol/B1: 2.24243	Sterimol/B2: 2.3781	Sterimol/B3: 2.51219
Sterimol/B4: 7.23116	Sterimol/L: 19.2923

Surface and Volume Properties
Accessible surface: 598.42	Positive charged surface: 351.261	Negative charged surface: 247.159	Volume: 306.625
Hydrophobic surface: 477.764	Hydrophilic surface: 120.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.