MMsINC Database Search


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MMsINC code: MMs00236113

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S

SMILES:

S1CC(CC1=O)C(=O)N(CC(=O)NC1CCCC1)c1ccccc1F

InChI:

InChI=1/C18H21FN2O3S/c19-14-7-3-4-8-15(14)21(18(24)12-9-17(23)25-11-12)10-16(22)20-13-5-1-2-6-13/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1334 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -4.07088	SlogP: 2.4972	Reactive groups: 0

Topological Properties
Globularity: 0.104864	Sterimol/B1: 2.68953	Sterimol/B2: 2.99178	Sterimol/B3: 4.88691
Sterimol/B4: 8.87647	Sterimol/L: 14.9844

Surface and Volume Properties
Accessible surface: 588.896	Positive charged surface: 360.598	Negative charged surface: 228.298	Volume: 328.625
Hydrophobic surface: 436.845	Hydrophilic surface: 152.051

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.