MMsINC Database Search


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MMsINC code: MMs02004832

Type: Neutral
Formula: C₁₈H₂₇FN₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1cc(C(=O)NCCCCC)c(F)cc1

InChI:

InChI=1/C18H27FN2O3S/c1-3-4-5-10-20-18(22)16-12-15(8-9-17(16)19)25(23,24)21-11-6-7-14(2)13-21/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2885 kcal/mol

Physical Properties
Molecular Weight: 370.489 g/mol	logS: -4.25489	SlogP: 3.1663	Reactive groups: 0

Topological Properties
Globularity: 0.0764687	Sterimol/B1: 3.84167	Sterimol/B2: 4.22656	Sterimol/B3: 4.4909
Sterimol/B4: 7.38858	Sterimol/L: 16.8732

Surface and Volume Properties
Accessible surface: 633.691	Positive charged surface: 424.236	Negative charged surface: 209.455	Volume: 349.5
Hydrophobic surface: 492.406	Hydrophilic surface: 141.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.