MMsINC Database Search


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MMsINC code: MMs02652090

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

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

InChI:

InChI=1/C17H21NO2S/c1-14-8-12-17(13-9-14)21(19,20)18-15(2)10-11-16-6-4-3-5-7-16/h3-9,12-13,15,18H,10-11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9964 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.05513	SlogP: 3.29459	Reactive groups: 0

Topological Properties
Globularity: 0.189404	Sterimol/B1: 2.23201	Sterimol/B2: 3.01838	Sterimol/B3: 4.86818
Sterimol/B4: 8.92541	Sterimol/L: 13.7884

Surface and Volume Properties
Accessible surface: 554.601	Positive charged surface: 311.966	Negative charged surface: 242.635	Volume: 298.375
Hydrophobic surface: 461.01	Hydrophilic surface: 93.591

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.