MMsINC Database Search


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MMsINC code: MMs00498633

Type: Neutral
Formula: C₁₈H₁₆FNO₃S

SMILES:

S1CC(N(C(=O)c2ccc(F)cc2)C1c1ccc(cc1)C)C(O)=O

InChI:

InChI=1/C18H16FNO3S/c1-11-2-4-13(5-3-11)17-20(15(10-24-17)18(22)23)16(21)12-6-8-14(19)9-7-12/h2-9,15,17H,10H2,1H3,(H,22,23)/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.325 kcal/mol

Physical Properties
Molecular Weight: 345.394 g/mol	logS: -4.97911	SlogP: 3.57062	Reactive groups: 0

Topological Properties
Globularity: 0.200157	Sterimol/B1: 2.72594	Sterimol/B2: 2.74429	Sterimol/B3: 5.12621
Sterimol/B4: 7.73103	Sterimol/L: 13.4883

Surface and Volume Properties
Accessible surface: 517.479	Positive charged surface: 285.426	Negative charged surface: 232.053	Volume: 301.5
Hydrophobic surface: 380.402	Hydrophilic surface: 137.077

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.