MMsINC Database Search


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MMsINC code: MMs00908543

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCCCC)c1ccc(F)cc1

InChI:

InChI=1/C18H21FN2O3S/c1-2-3-12-20-18(22)15-6-4-14(5-7-15)13-21-25(23,24)17-10-8-16(19)9-11-17/h4-11,21H,2-3,12-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4946 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -4.47607	SlogP: 3.1005	Reactive groups: 0

Topological Properties
Globularity: 0.0304799	Sterimol/B1: 3.59292	Sterimol/B2: 3.95398	Sterimol/B3: 4.32679
Sterimol/B4: 5.3398	Sterimol/L: 21.4815

Surface and Volume Properties
Accessible surface: 644.463	Positive charged surface: 365.053	Negative charged surface: 279.41	Volume: 335.75
Hydrophobic surface: 491.842	Hydrophilic surface: 152.621

Pharmacophoric Properties
Hydrogen bond donors: 2	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.