MMsINC Database Search


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MMsINC code: MMs03369060

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(=O)(=O)(N(CC(C)=C)c1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H21NO2S/c1-14(2)13-19(17-7-5-6-16(4)12-17)22(20,21)18-10-8-15(3)9-11-18/h5-12H,1,13H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8507 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.58332	SlogP: 4.07484	Reactive groups: 0

Topological Properties
Globularity: 0.164642	Sterimol/B1: 3.46013	Sterimol/B2: 4.69888	Sterimol/B3: 5.78356
Sterimol/B4: 5.87625	Sterimol/L: 14.1664

Surface and Volume Properties
Accessible surface: 559.914	Positive charged surface: 328.367	Negative charged surface: 231.547	Volume: 315.375
Hydrophobic surface: 487.357	Hydrophilic surface: 72.557

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.