MMsINC Database Search


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MMsINC code: MMs01136265

Type: Neutral
Formula: C₁₉H₂₅FN₄OS

SMILES:

s1nc(nc1N1CCC(CC1)C(=O)NC(CC)C)Cc1ccc(F)cc1

InChI:

InChI=1/C19H25FN4OS/c1-3-13(2)21-18(25)15-8-10-24(11-9-15)19-22-17(23-26-19)12-14-4-6-16(20)7-5-14/h4-7,13,15H,3,8-12H2,1-2H3,(H,21,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9878 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -4.51785	SlogP: 3.39907	Reactive groups: 0

Topological Properties
Globularity: 0.0517942	Sterimol/B1: 3.10468	Sterimol/B2: 3.89488	Sterimol/B3: 4.68405
Sterimol/B4: 5.81444	Sterimol/L: 19.4919

Surface and Volume Properties
Accessible surface: 663.31	Positive charged surface: 465.364	Negative charged surface: 197.946	Volume: 358.625
Hydrophobic surface: 549.161	Hydrophilic surface: 114.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.