MMsINC Database Search


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MMsINC code: MMs01208441

Type: Neutral
Formula: C₁₉H₂₅FN₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc(CC)c1Cc1ccc(F)cc1)C)C

InChI:

InChI=1/C19H25FN4O2S/c1-4-18-17(13-15-5-7-16(20)8-6-15)19(22-14(2)21-18)23-9-11-24(12-10-23)27(3,25)26/h5-8H,4,9-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.276 kcal/mol

Physical Properties
Molecular Weight: 392.499 g/mol	logS: -3.16465	SlogP: 2.15886	Reactive groups: 0

Topological Properties
Globularity: 0.172901	Sterimol/B1: 2.15966	Sterimol/B2: 5.0666	Sterimol/B3: 6.55803
Sterimol/B4: 7.74682	Sterimol/L: 15.4609

Surface and Volume Properties
Accessible surface: 621.294	Positive charged surface: 388.384	Negative charged surface: 232.91	Volume: 363.375
Hydrophobic surface: 506.978	Hydrophilic surface: 114.316

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.