MMsINC Database Search


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MMsINC code: MMs01236948

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1cccc1C(=O)N1CCCC1C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C18H20N2O2S/c1-12-7-8-14(11-13(12)2)19-17(21)15-5-3-9-20(15)18(22)16-6-4-10-23-16/h4,6-8,10-11,15H,3,5,9H2,1-2H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.917 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -4.72834	SlogP: 3.60824	Reactive groups: 0

Topological Properties
Globularity: 0.0908482	Sterimol/B1: 2.83362	Sterimol/B2: 4.29271	Sterimol/B3: 5.28687
Sterimol/B4: 6.36067	Sterimol/L: 16.3586

Surface and Volume Properties
Accessible surface: 585.179	Positive charged surface: 340.031	Negative charged surface: 245.147	Volume: 316.75
Hydrophobic surface: 527.57	Hydrophilic surface: 57.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.