MMsINC Database Search


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MMsINC code: MMs00902792

Type: Neutral
Formula: C₁₇H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)NCCC)c(F)cc1

InChI:

InChI=1/C17H25FN2O3S/c1-4-7-19-17(21)15-9-14(5-6-16(15)18)24(22,23)20-10-12(2)8-13(3)11-20/h5-6,9,12-13H,4,7-8,10-11H2,1-3H3,(H,19,21)/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9532 kcal/mol

Physical Properties
Molecular Weight: 356.462 g/mol	logS: -3.42622	SlogP: 2.6321	Reactive groups: 0

Topological Properties
Globularity: 0.0526319	Sterimol/B1: 3.1075	Sterimol/B2: 3.36854	Sterimol/B3: 4.27338
Sterimol/B4: 8.75913	Sterimol/L: 16.8376

Surface and Volume Properties
Accessible surface: 615.46	Positive charged surface: 398.392	Negative charged surface: 217.067	Volume: 334.125
Hydrophobic surface: 456.723	Hydrophilic surface: 158.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.