MMsINC Database Search


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MMsINC code: MMs01582798

Type: Tautomer
Formula: C₁₈H₂₀FN₃O₃S₂

SMILES:

S(CCCOc1ccc(F)cc1)c1nc2cc(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6032 kcal/mol

Physical Properties
Molecular Weight: 409.506 g/mol	logS: -6.21702	SlogP: 3.6703	Reactive groups: 0

Topological Properties
Globularity: 0.018562	Sterimol/B1: 2.27194	Sterimol/B2: 2.52848	Sterimol/B3: 3.81963
Sterimol/B4: 10.0751	Sterimol/L: 19.6115

Surface and Volume Properties
Accessible surface: 680.804	Positive charged surface: 391.257	Negative charged surface: 289.547	Volume: 356.625
Hydrophobic surface: 471.041	Hydrophilic surface: 209.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01582797
ENAMINE-ZINC05071545