MMsINC Database Search


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MMsINC code: MMs01600265

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)COc2ccccc2C#N)CC(C)C)CC1

InChI:

InChI=1/C17H22N2O4S/c1-13(2)10-19(15-7-8-24(21,22)12-15)17(20)11-23-16-6-4-3-5-14(16)9-18/h3-6,13,15H,7-8,10-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7474 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.0453	SlogP: 1.60878	Reactive groups: 0

Topological Properties
Globularity: 0.0847453	Sterimol/B1: 2.10814	Sterimol/B2: 3.57895	Sterimol/B3: 3.79457
Sterimol/B4: 9.88899	Sterimol/L: 15.696

Surface and Volume Properties
Accessible surface: 583.521	Positive charged surface: 324.097	Negative charged surface: 259.424	Volume: 324.125
Hydrophobic surface: 380.768	Hydrophilic surface: 202.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.