MMsINC Database Search


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MMsINC code: MMs01211017

Type: Neutral
Formula: C₁₇H₁₇FN₄O₂S

SMILES:

s1c2n(nc(c2cc1C(=O)NCCNC(=O)C)-c1ccc(F)cc1)C

InChI:

InChI=1/C17H17FN4O2S/c1-10(23)19-7-8-20-16(24)14-9-13-15(21-22(2)17(13)25-14)11-3-5-12(18)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3081 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.149	SlogP: 2.666	Reactive groups: 0

Topological Properties
Globularity: 0.0128402	Sterimol/B1: 2.69224	Sterimol/B2: 2.85896	Sterimol/B3: 4.43042
Sterimol/B4: 6.90431	Sterimol/L: 20.0412

Surface and Volume Properties
Accessible surface: 627.841	Positive charged surface: 366.755	Negative charged surface: 256.031	Volume: 324.125
Hydrophobic surface: 502.498	Hydrophilic surface: 125.343

Pharmacophoric Properties
Hydrogen bond donors: 2	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.