MMsINC Database Search


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MMsINC code: MMs00094367

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C17H22N2O2S/c1-18(2)16-10-6-9-15-14(16)8-7-11-17(15)22(20,21)19-12-4-3-5-13-19/h6-11H,3-5,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.673 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -3.85788	SlogP: 3.0804	Reactive groups: 0

Topological Properties
Globularity: 0.101369	Sterimol/B1: 3.83083	Sterimol/B2: 3.90658	Sterimol/B3: 4.48333
Sterimol/B4: 5.99513	Sterimol/L: 15.0068

Surface and Volume Properties
Accessible surface: 534.781	Positive charged surface: 375.259	Negative charged surface: 151.66	Volume: 304.875
Hydrophobic surface: 482.982	Hydrophilic surface: 51.799

Pharmacophoric Properties
Hydrogen bond donors: 0	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.