MMsINC Database Search


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MMsINC code: MMs01148738

Type: Neutral
Formula: C₂₀H₂₄FNO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(CC)C)C(=O)Cc1ccc(F)cc1)(=O)(=O)C

InChI:

InChI=1/C20H24FNO4S/c1-4-15(2)22(20(23)13-16-5-9-18(21)10-6-16)14-17-7-11-19(12-8-17)26-27(3,24)25/h5-12,15H,4,13-14H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.478 kcal/mol

Physical Properties
Molecular Weight: 393.479 g/mol	logS: -4.67903	SlogP: 3.80027	Reactive groups: 0

Topological Properties
Globularity: 0.109956	Sterimol/B1: 2.21198	Sterimol/B2: 4.92888	Sterimol/B3: 6.07261
Sterimol/B4: 6.66772	Sterimol/L: 16.617

Surface and Volume Properties
Accessible surface: 616.779	Positive charged surface: 339.747	Negative charged surface: 277.032	Volume: 359.125
Hydrophobic surface: 481.177	Hydrophilic surface: 135.602

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.