MMsINC Database Search


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MMsINC code: MMs00902736

Type: Neutral
Formula: C₁₉H₂₇FN₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(C(=O)NCCC=2CCCCC=2)c(F)cc1

InChI:

InChI=1/C19H27FN2O3S/c1-3-22(4-2)26(24,25)16-10-11-18(20)17(14-16)19(23)21-13-12-15-8-6-5-7-9-15/h8,10-11,14H,3-7,9,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7569 kcal/mol

Physical Properties
Molecular Weight: 382.5 g/mol	logS: -4.36132	SlogP: 3.4765	Reactive groups: 0

Topological Properties
Globularity: 0.0537804	Sterimol/B1: 2.32214	Sterimol/B2: 2.74698	Sterimol/B3: 5.37253
Sterimol/B4: 7.64209	Sterimol/L: 19.0664

Surface and Volume Properties
Accessible surface: 650.51	Positive charged surface: 422.071	Negative charged surface: 228.439	Volume: 362.75
Hydrophobic surface: 507.604	Hydrophilic surface: 142.906

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.