MMsINC Database Search


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MMsINC code: MMs01679903

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N1CCn2c(ccc2)C1C)c1ccc(cc1)CCC

InChI:

InChI=1/C17H22N2O2S/c1-3-5-15-7-9-16(10-8-15)22(20,21)19-13-12-18-11-4-6-17(18)14(19)2/h4,6-11,14H,3,5,12-13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.625 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -3.5369	SlogP: 3.56797	Reactive groups: 0

Topological Properties
Globularity: 0.135513	Sterimol/B1: 3.57074	Sterimol/B2: 4.4818	Sterimol/B3: 4.91258
Sterimol/B4: 5.68528	Sterimol/L: 15.3323

Surface and Volume Properties
Accessible surface: 553.133	Positive charged surface: 342.062	Negative charged surface: 211.071	Volume: 311.75
Hydrophobic surface: 436.254	Hydrophilic surface: 116.879

Pharmacophoric Properties
Hydrogen bond donors: 0	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.