MMsINC Database Search


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MMsINC code: MMs01235906

Type: Neutral
Formula: C₁₈H₂₂FN₃O₄S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1F)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C18H22FN3O4S2/c1-20(2)27(23,24)15-7-9-16(10-8-15)28(25,26)22-13-11-21(12-14-22)18-6-4-3-5-17(18)19/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.101 kcal/mol

Physical Properties
Molecular Weight: 427.521 g/mol	logS: -3.37757	SlogP: 1.5869	Reactive groups: 0

Topological Properties
Globularity: 0.0959377	Sterimol/B1: 2.36504	Sterimol/B2: 4.77088	Sterimol/B3: 4.87905
Sterimol/B4: 6.41041	Sterimol/L: 17.4538

Surface and Volume Properties
Accessible surface: 632.83	Positive charged surface: 386.052	Negative charged surface: 246.778	Volume: 369.625
Hydrophobic surface: 513.084	Hydrophilic surface: 119.746

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.