MMsINC Database Search


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MMsINC code: MMs01689470

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)NC(C)c1ccc(F)cc1

InChI:

InChI=1/C18H21FN2O3S2/c1-13(14-4-6-16(19)7-5-14)20-18(22)15-8-10-21(11-9-15)26(23,24)17-3-2-12-25-17/h2-7,12-13,15H,8-11H2,1H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8974 kcal/mol

Physical Properties
Molecular Weight: 396.507 g/mol	logS: -4.13497	SlogP: 3.2608	Reactive groups: 0

Topological Properties
Globularity: 0.0596459	Sterimol/B1: 2.49074	Sterimol/B2: 2.7188	Sterimol/B3: 4.9965
Sterimol/B4: 6.38035	Sterimol/L: 18.7789

Surface and Volume Properties
Accessible surface: 628.842	Positive charged surface: 328.834	Negative charged surface: 300.008	Volume: 347.5
Hydrophobic surface: 525.233	Hydrophilic surface: 103.609

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.