MMsINC Database Search


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MMsINC code: MMs01743294

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NC1CCCC1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C17H22N2O2S/c1-19(2)16-11-5-10-15-14(16)9-6-12-17(15)22(20,21)18-13-7-3-4-8-13/h5-6,9-13,18H,3-4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1138 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -3.98407	SlogP: 3.1267	Reactive groups: 0

Topological Properties
Globularity: 0.130211	Sterimol/B1: 2.17285	Sterimol/B2: 2.88263	Sterimol/B3: 6.09577
Sterimol/B4: 6.482	Sterimol/L: 15.3776

Surface and Volume Properties
Accessible surface: 542.115	Positive charged surface: 374.056	Negative charged surface: 161.642	Volume: 306.5
Hydrophobic surface: 475.237	Hydrophilic surface: 66.878

Pharmacophoric Properties
Hydrogen bond donors: 1	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.