MMsINC Database Search


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MMsINC code: MMs00804128

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(Cc1ccccc1)C(C(=O)N1CC(=O)Nc2c1cccc2)C

InChI:

InChI=1/C18H18N2O2S/c1-13(23-12-14-7-3-2-4-8-14)18(22)20-11-17(21)19-15-9-5-6-10-16(15)20/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.905 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.9189	SlogP: 3.56	Reactive groups: 0

Topological Properties
Globularity: 0.0552633	Sterimol/B1: 2.4681	Sterimol/B2: 3.30916	Sterimol/B3: 4.86309
Sterimol/B4: 7.0652	Sterimol/L: 17.4252

Surface and Volume Properties
Accessible surface: 573.024	Positive charged surface: 321.892	Negative charged surface: 251.133	Volume: 309.75
Hydrophobic surface: 430.12	Hydrophilic surface: 142.904

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.