MMsINC Database Search


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MMsINC code: MMs01669422

Type: Neutral
Formula: C₂₁H₂₅FN₃O₃S+

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)N1CC[NH+](CC1)C)cccc2)c1ccc(F)cc1

InChI:

InChI=1/C21H24FN3O3S/c1-23-10-12-24(13-11-23)21(26)20-14-16-4-2-3-5-17(16)15-25(20)29(27,28)19-8-6-18(22)7-9-19/h2-9,20H,10-15H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1216 kcal/mol

Physical Properties
Molecular Weight: 418.513 g/mol	logS: -3.63411	SlogP: 0.56457	Reactive groups: 0

Topological Properties
Globularity: 0.111439	Sterimol/B1: 3.28025	Sterimol/B2: 4.37248	Sterimol/B3: 5.68087
Sterimol/B4: 7.09939	Sterimol/L: 15.7026

Surface and Volume Properties
Accessible surface: 613.476	Positive charged surface: 401.299	Negative charged surface: 212.176	Volume: 385.5
Hydrophobic surface: 511.604	Hydrophilic surface: 101.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01669423
ENAMINE-ZINC06541872