MMsINC Database Search


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MMsINC code: MMs01469372

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S(CC)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)CC

InChI:

InChI=1/C18H18N2OS/c1-3-13-9-11-14(12-10-13)20-17(21)15-7-5-6-8-16(15)19-18(20)22-4-2/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3108 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -6.27351	SlogP: 4.64997	Reactive groups: 0

Topological Properties
Globularity: 0.0576082	Sterimol/B1: 3.62052	Sterimol/B2: 3.62601	Sterimol/B3: 5.19607
Sterimol/B4: 6.87364	Sterimol/L: 16.392

Surface and Volume Properties
Accessible surface: 569.964	Positive charged surface: 356.726	Negative charged surface: 213.238	Volume: 306.5
Hydrophobic surface: 466.255	Hydrophilic surface: 103.709

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.