MMsINC Database Search


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MMsINC code: MMs02142103

Type: Neutral
Formula: C₁₄H₁₇FN₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(F)cc1)c1ncn(c1)C

InChI:

InChI=1/C14H17FN4O2S/c1-17-10-14(16-11-17)22(20,21)19-8-6-18(7-9-19)13-4-2-12(15)3-5-13/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.3 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -2.2735	SlogP: 1.4293	Reactive groups: 0

Topological Properties
Globularity: 0.0508511	Sterimol/B1: 3.29755	Sterimol/B2: 3.58753	Sterimol/B3: 4.24997
Sterimol/B4: 4.42839	Sterimol/L: 17.9628

Surface and Volume Properties
Accessible surface: 535.482	Positive charged surface: 358.349	Negative charged surface: 177.133	Volume: 283.125
Hydrophobic surface: 443.285	Hydrophilic surface: 92.197

Pharmacophoric Properties
Hydrogen bond donors: 0	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.