MMsINC Database Search


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MMsINC code: MMs03338541

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(=O)(=O)(NC(CCc1ccccc1)C)c1ccc(cc1)CC

InChI:

InChI=1/C18H23NO2S/c1-3-16-11-13-18(14-12-16)22(20,21)19-15(2)9-10-17-7-5-4-6-8-17/h4-8,11-15,19H,3,9-10H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9484 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -4.57035	SlogP: 3.54854	Reactive groups: 0

Topological Properties
Globularity: 0.149772	Sterimol/B1: 3.27231	Sterimol/B2: 3.34534	Sterimol/B3: 4.56703
Sterimol/B4: 7.75047	Sterimol/L: 14.6625

Surface and Volume Properties
Accessible surface: 575.284	Positive charged surface: 338.324	Negative charged surface: 236.961	Volume: 320
Hydrophobic surface: 460.284	Hydrophilic surface: 115

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.