MMsINC Database Search


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MMsINC code: MMs01038761

Type: Neutral
Formula: C₂₁H₂₄FNO₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)c2cc(OCCC)ccc2)Cc2ccccc2F)CC1

InChI:

InChI=1/C21H24FNO4S/c1-2-11-27-19-8-5-7-16(13-19)21(24)23(18-10-12-28(25,26)15-18)14-17-6-3-4-9-20(17)22/h3-9,13,18H,2,10-12,14-15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=249.373 kcal/mol

Physical Properties
Molecular Weight: 405.49 g/mol	logS: -4.52904	SlogP: 3.7104	Reactive groups: 0

Topological Properties
Globularity: 0.13101	Sterimol/B1: 3.35679	Sterimol/B2: 5.39337	Sterimol/B3: 5.61004
Sterimol/B4: 6.80906	Sterimol/L: 15.8307

Surface and Volume Properties
Accessible surface: 621.404	Positive charged surface: 364.401	Negative charged surface: 257.003	Volume: 363.25
Hydrophobic surface: 489.134	Hydrophilic surface: 132.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.