MMsINC Database Search


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MMsINC code: MMs01212310

Type: Neutral
Formula: C₁₉H₂₅FN₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc(CC)c1Cc1ccccc1F)C)C

InChI:

InChI=1/C19H25FN4O2S/c1-4-18-16(13-15-7-5-6-8-17(15)20)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)=116.853 kcal/mol

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

Topological Properties
Globularity: 0.137285	Sterimol/B1: 3.52838	Sterimol/B2: 3.78817	Sterimol/B3: 6.22563
Sterimol/B4: 6.44036	Sterimol/L: 15.6891

Surface and Volume Properties
Accessible surface: 609.12	Positive charged surface: 404.668	Negative charged surface: 204.452	Volume: 359.625
Hydrophobic surface: 502.305	Hydrophilic surface: 106.815

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.