MMsINC Database Search


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MMsINC code: MMs00136934

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(cc1)CCC(=O)N1CCCC1

InChI:

InChI=1/C17H26N2O3S/c1-17(2,3)18-23(21,22)15-9-6-14(7-10-15)8-11-16(20)19-12-4-5-13-19/h6-7,9-10,18H,4-5,8,11-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7125 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -2.7404	SlogP: 2.31837	Reactive groups: 0

Topological Properties
Globularity: 0.051831	Sterimol/B1: 2.15754	Sterimol/B2: 4.00422	Sterimol/B3: 4.54022
Sterimol/B4: 5.32364	Sterimol/L: 18.5268

Surface and Volume Properties
Accessible surface: 596.636	Positive charged surface: 405.162	Negative charged surface: 191.474	Volume: 328.625
Hydrophobic surface: 445.192	Hydrophilic surface: 151.444

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.