MMsINC Database Search


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MMsINC code: MMs00850377

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCCC=1CCCCC=1)c1c2ncccc2ccc1

InChI:

InChI=1/C17H20N2O2S/c20-22(21,19-13-11-14-6-2-1-3-7-14)16-10-4-8-15-9-5-12-18-17(15)16/h4-6,8-10,12,19H,1-3,7,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1321 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -3.77875	SlogP: 3.4036	Reactive groups: 0

Topological Properties
Globularity: 0.101296	Sterimol/B1: 2.99267	Sterimol/B2: 4.77738	Sterimol/B3: 5.22156
Sterimol/B4: 5.36173	Sterimol/L: 14.3339

Surface and Volume Properties
Accessible surface: 526.327	Positive charged surface: 322.575	Negative charged surface: 198.216	Volume: 298.875
Hydrophobic surface: 427.577	Hydrophilic surface: 98.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.