MMsINC Database Search


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MMsINC code: MMs02670646

Type: Neutral
Formula: C₁₇H₂₀FN₃S

SMILES:

S(C(C)C)c1nc(nc(N2CCCC2)c1)-c1ccc(F)cc1

InChI:

InChI=1/C17H20FN3S/c1-12(2)22-16-11-15(21-9-3-4-10-21)19-17(20-16)13-5-7-14(18)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4711 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -6.04651	SlogP: 4.3834	Reactive groups: 0

Topological Properties
Globularity: 0.0538667	Sterimol/B1: 2.24198	Sterimol/B2: 2.81446	Sterimol/B3: 3.72793
Sterimol/B4: 10.2867	Sterimol/L: 14.1762

Surface and Volume Properties
Accessible surface: 560.211	Positive charged surface: 343.573	Negative charged surface: 211.058	Volume: 307.375
Hydrophobic surface: 449.464	Hydrophilic surface: 110.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.