MMsINC Database Search


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MMsINC code: MMs02729831

Type: Neutral
Formula: C₁₉H₂₅FN₄O₂S

SMILES:

S(=O)(=O)(N1CCCN(CC1)c1nc(nc(C)c1Cc1cc(F)ccc1)C)C

InChI:

InChI=1/C19H25FN4O2S/c1-14-18(13-16-6-4-7-17(20)12-16)19(22-15(2)21-14)23-8-5-9-24(11-10-23)27(3,25)26/h4,6-7,12H,5,8-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.538 kcal/mol

Physical Properties
Molecular Weight: 392.499 g/mol	logS: -3.16465	SlogP: 2.29501	Reactive groups: 0

Topological Properties
Globularity: 0.274937	Sterimol/B1: 3.10378	Sterimol/B2: 5.5431	Sterimol/B3: 5.80148
Sterimol/B4: 6.5268	Sterimol/L: 13.0586

Surface and Volume Properties
Accessible surface: 573.702	Positive charged surface: 365.457	Negative charged surface: 208.245	Volume: 358.125
Hydrophobic surface: 479.233	Hydrophilic surface: 94.469

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.