MMsINC Database Search


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MMsINC code: MMs00444711

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N(CCc2ccccc2)C)cc1C(=O)NCCC

InChI:

InChI=1/C17H22N2O3S2/c1-3-10-18-17(20)16-12-15(13-23-16)24(21,22)19(2)11-9-14-7-5-4-6-8-14/h4-8,12-13H,3,9-11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0981 kcal/mol

Physical Properties
Molecular Weight: 366.506 g/mol	logS: -3.60959	SlogP: 2.75107	Reactive groups: 0

Topological Properties
Globularity: 0.0682196	Sterimol/B1: 2.94968	Sterimol/B2: 4.68575	Sterimol/B3: 5.3564
Sterimol/B4: 7.4513	Sterimol/L: 16.0151

Surface and Volume Properties
Accessible surface: 619.582	Positive charged surface: 358.481	Negative charged surface: 261.101	Volume: 338.625
Hydrophobic surface: 494.809	Hydrophilic surface: 124.773

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.