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MMsINC code: MMs00943163

Type: Ionized
Formula: C₁₈H₂₈FN₂O₃S+

SMILES:

S(=O)(=O)(Cc1ccccc1F)CCC(=O)NCC[NH+]1CCCCC1C

InChI:

InChI=1/C18H27FN2O3S/c1-15-6-4-5-11-21(15)12-10-20-18(22)9-13-25(23,24)14-16-7-2-3-8-17(16)19/h2-3,7-8,15H,4-6,9-14H2,1H3,(H,20,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6745 kcal/mol

Physical Properties
Molecular Weight: 371.497 g/mol	logS: -2.77394	SlogP: 0.9705	Reactive groups: 0

Topological Properties
Globularity: 0.0272476	Sterimol/B1: 2.45944	Sterimol/B2: 3.31609	Sterimol/B3: 3.42342
Sterimol/B4: 6.36948	Sterimol/L: 21.2849

Surface and Volume Properties
Accessible surface: 653.897	Positive charged surface: 448.033	Negative charged surface: 205.864	Volume: 358
Hydrophobic surface: 526.313	Hydrophilic surface: 127.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00943162
CHEMDIV-ZINC04710373