MMsINC Database Search


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MMsINC code: MMs01268107

Type: Neutral
Formula: C₁₈H₂₅FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)NCC1CCCCC1

InChI:

InChI=1/C18H25FN2O4S/c19-16-7-6-15(18(22)20-13-14-4-2-1-3-5-14)12-17(16)26(23,24)21-8-10-25-11-9-21/h6-7,12,14H,1-5,8-11,13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4276 kcal/mol

Physical Properties
Molecular Weight: 384.472 g/mol	logS: -4.2054	SlogP: 2.1567	Reactive groups: 0

Topological Properties
Globularity: 0.0323129	Sterimol/B1: 3.23447	Sterimol/B2: 3.25735	Sterimol/B3: 4.14408
Sterimol/B4: 5.53647	Sterimol/L: 19.1261

Surface and Volume Properties
Accessible surface: 624.167	Positive charged surface: 437.199	Negative charged surface: 186.969	Volume: 347
Hydrophobic surface: 518.359	Hydrophilic surface: 105.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.