MMsINC Database Search


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MMsINC code: MMs02433939

Type: Neutral
Formula: C₁₈H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)C1CC1c1ccccc1

InChI:

InChI=1/C18H19NO2S/c20-22(21,18-13-16(18)14-7-2-1-3-8-14)19-12-6-10-15-9-4-5-11-17(15)19/h1-5,7-9,11,16,18H,6,10,12-13H2/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4052 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -3.73862	SlogP: 3.32507	Reactive groups: 0

Topological Properties
Globularity: 0.0958253	Sterimol/B1: 2.85346	Sterimol/B2: 4.64931	Sterimol/B3: 5.23985
Sterimol/B4: 5.38795	Sterimol/L: 15.2275

Surface and Volume Properties
Accessible surface: 539.221	Positive charged surface: 307.05	Negative charged surface: 232.171	Volume: 300.5
Hydrophobic surface: 475.615	Hydrophilic surface: 63.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.