MMsINC Database Search


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MMsINC code: MMs01976565

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(NCC(C)C)cc1

InChI:

InChI=1/C17H22N2O2S/c1-14(2)12-18-16-8-10-17(11-9-16)22(20,21)19-13-15-6-4-3-5-7-15/h3-11,14,18-19H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1607 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -3.51797	SlogP: 3.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0728687	Sterimol/B1: 2.22663	Sterimol/B2: 3.4454	Sterimol/B3: 5.24929
Sterimol/B4: 6.5078	Sterimol/L: 17.8534

Surface and Volume Properties
Accessible surface: 591.87	Positive charged surface: 350.734	Negative charged surface: 241.136	Volume: 311.5
Hydrophobic surface: 455.789	Hydrophilic surface: 136.081

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

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.