MMsINC Database Search


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MMsINC code: MMs00252600

Type: Neutral
Formula: C₂₁H₂₂FN₃O₄S

SMILES:

S(=O)(=O)(N1CCC(n2c3c(nc2)cc(F)cc3)CC1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C21H22FN3O4S/c1-2-29-21(26)15-3-6-18(7-4-15)30(27,28)24-11-9-17(10-12-24)25-14-23-19-13-16(22)5-8-20(19)25/h3-8,13-14,17H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6954 kcal/mol

Physical Properties
Molecular Weight: 431.488 g/mol	logS: -4.96279	SlogP: 3.4734	Reactive groups: 0

Topological Properties
Globularity: 0.0789375	Sterimol/B1: 2.84558	Sterimol/B2: 3.12902	Sterimol/B3: 5.14901
Sterimol/B4: 9.15298	Sterimol/L: 18.3278

Surface and Volume Properties
Accessible surface: 671.814	Positive charged surface: 398.639	Negative charged surface: 273.176	Volume: 381.25
Hydrophobic surface: 525.279	Hydrophilic surface: 146.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.