MMsINC Database Search


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MMsINC code: MMs01582797

Type: Neutral
Formula: C₁₈H₂₁FN₃O₃S₂+

SMILES:

S(CCCOc1ccc(F)cc1)c1[nH+]c2cc(S(=O)(=O)N)ccc2n1CC

InChI:

InChI=1/C18H20FN3O3S2/c1-2-22-17-9-8-15(27(20,23)24)12-16(17)21-18(22)26-11-3-10-25-14-6-4-13(19)5-7-14/h4-9,12H,2-3,10-11H2,1H3,(H2,20,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.89348 kcal/mol

Physical Properties
Molecular Weight: 410.514 g/mol	logS: -6.19263	SlogP: 3.0894	Reactive groups: 0

Topological Properties
Globularity: 0.0584282	Sterimol/B1: 2.16454	Sterimol/B2: 2.45807	Sterimol/B3: 5.64166
Sterimol/B4: 8.16862	Sterimol/L: 20.4028

Surface and Volume Properties
Accessible surface: 677.663	Positive charged surface: 392.254	Negative charged surface: 285.409	Volume: 359.75
Hydrophobic surface: 440.322	Hydrophilic surface: 237.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01582799
ENAMINE-ZINC05071545