MMsINC Database Search


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MMsINC code: MMs02045127

Type: Neutral
Formula: C₁₈H₁₄FN₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1ncnc2n(ncc12)-c1ccc(F)cc1

InChI:

InChI=1/C18H14FN5O2S/c19-12-3-5-13(6-4-12)24-17-15(9-23-24)18(22-11-21-17)27-10-16(25)20-8-14-2-1-7-26-14/h1-7,9,11H,8,10H2,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1407 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -6.37251	SlogP: 3.2225	Reactive groups: 0

Topological Properties
Globularity: 0.015024	Sterimol/B1: 2.91852	Sterimol/B2: 3.15802	Sterimol/B3: 3.56165
Sterimol/B4: 5.88053	Sterimol/L: 21.5361

Surface and Volume Properties
Accessible surface: 642.556	Positive charged surface: 363.546	Negative charged surface: 273.6	Volume: 334.125
Hydrophobic surface: 481.193	Hydrophilic surface: 161.363

Pharmacophoric Properties
Hydrogen bond donors: 1	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.