MMsINC Database Search


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MMsINC code: MMs01072727

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(NC(CCc1ccccc1)C)Cc1ccccc1

InChI:

InChI=1/C17H21NO2S/c1-15(12-13-16-8-4-2-5-9-16)18-21(19,20)14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2512 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -3.52525	SlogP: 3.39367	Reactive groups: 0

Topological Properties
Globularity: 0.0994493	Sterimol/B1: 1.969	Sterimol/B2: 3.80907	Sterimol/B3: 4.2712
Sterimol/B4: 7.65359	Sterimol/L: 16.8947

Surface and Volume Properties
Accessible surface: 557.567	Positive charged surface: 313.398	Negative charged surface: 244.169	Volume: 300.625
Hydrophobic surface: 468.645	Hydrophilic surface: 88.922

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.