MMsINC Database Search


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MMsINC code: MMs01692441

Type: Neutral
Formula: C₁₄H₁₈FN₃O₃S₂

SMILES:

S1CCN=C1NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1F

InChI:

InChI=1/C14H18FN3O3S2/c1-3-18(4-2)23(20,21)10-5-6-12(15)11(9-10)13(19)17-14-16-7-8-22-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.999 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.07273	SlogP: 1.6888	Reactive groups: 0

Topological Properties
Globularity: 0.0563807	Sterimol/B1: 2.34143	Sterimol/B2: 2.43301	Sterimol/B3: 5.38883
Sterimol/B4: 7.62656	Sterimol/L: 16.8661

Surface and Volume Properties
Accessible surface: 561.7	Positive charged surface: 341.462	Negative charged surface: 220.238	Volume: 306.125
Hydrophobic surface: 368.944	Hydrophilic surface: 192.756

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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Ions/Tautomers related molecules: no related molecules available.