MMsINC Database Search


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MMsINC code: MMs00940313

Type: Neutral
Formula: C₂₁H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc(C(=O)NCCc2ccccc2)c(F)cc1

InChI:

InChI=1/C21H25FN2O3S/c1-16-10-13-24(14-11-16)28(26,27)18-7-8-20(22)19(15-18)21(25)23-12-9-17-5-3-2-4-6-17/h2-8,15-16H,9-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0447 kcal/mol

Physical Properties
Molecular Weight: 404.506 g/mol	logS: -4.83829	SlogP: 3.21877	Reactive groups: 0

Topological Properties
Globularity: 0.0444206	Sterimol/B1: 2.4225	Sterimol/B2: 3.09507	Sterimol/B3: 4.50816
Sterimol/B4: 9.74462	Sterimol/L: 19.144

Surface and Volume Properties
Accessible surface: 678.091	Positive charged surface: 413.008	Negative charged surface: 265.083	Volume: 376.5
Hydrophobic surface: 562.984	Hydrophilic surface: 115.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.