MMsINC Database Search


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MMsINC code: MMs01700845

Type: Neutral
Formula: C₂₀H₂₄FN₃O₂S₂

SMILES:

S(=O)(=O)(N1C(CCCC1C)C)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C20H24FN3O2S2/c1-14-4-3-5-15(2)24(14)28(25,26)19-12-10-18(11-13-19)23-20(27)22-17-8-6-16(21)7-9-17/h6-15H,3-5H2,1-2H3,(H2,22,23,27)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.946 kcal/mol

Physical Properties
Molecular Weight: 421.561 g/mol	logS: -6.0858	SlogP: 4.5862	Reactive groups: 0

Topological Properties
Globularity: 0.0497886	Sterimol/B1: 2.37273	Sterimol/B2: 3.33214	Sterimol/B3: 4.51749
Sterimol/B4: 7.13806	Sterimol/L: 19.6897

Surface and Volume Properties
Accessible surface: 638.756	Positive charged surface: 370.281	Negative charged surface: 268.475	Volume: 374.25
Hydrophobic surface: 487.127	Hydrophilic surface: 151.629

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

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.