MMsINC Database Search


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MMsINC code: MMs00215163

Type: Neutral
Formula: C₁₇H₁₈FN₅OS

SMILES:

S(CCC(=O)N1CCCCC1)c1nc2[nH]c3c(cc(F)cc3)c2nn1

InChI:

InChI=1/C17H18FN5OS/c18-11-4-5-13-12(10-11)15-16(19-13)20-17(22-21-15)25-9-6-14(24)23-7-2-1-3-8-23/h4-5,10H,1-3,6-9H2,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7767 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.77121	SlogP: 3.1399	Reactive groups: 0

Topological Properties
Globularity: 0.0137557	Sterimol/B1: 2.91199	Sterimol/B2: 3.17573	Sterimol/B3: 3.86616
Sterimol/B4: 4.50515	Sterimol/L: 20.3314

Surface and Volume Properties
Accessible surface: 603.734	Positive charged surface: 368.151	Negative charged surface: 229.772	Volume: 320.25
Hydrophobic surface: 444.63	Hydrophilic surface: 159.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.