MMsINC Database Search


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MMsINC code: MMs01987047

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(NCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7562 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -3.83142	SlogP: 3.6435	Reactive groups: 0

Topological Properties
Globularity: 0.0452455	Sterimol/B1: 2.46693	Sterimol/B2: 3.39458	Sterimol/B3: 3.642
Sterimol/B4: 8.21254	Sterimol/L: 18.6795

Surface and Volume Properties
Accessible surface: 609.381	Positive charged surface: 368.095	Negative charged surface: 241.286	Volume: 311.25
Hydrophobic surface: 485.699	Hydrophilic surface: 123.682

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.