MMsINC Database Search


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MMsINC code: MMs00382280

Type: Neutral
Formula: C₁₈H₁₇FN₄O₂S

SMILES:

S(CC(=O)NCC=C)c1nnc(n1-c1ccc(F)cc1)-c1ccoc1C

InChI:

InChI=1/C18H17FN4O2S/c1-3-9-20-16(24)11-26-18-22-21-17(15-8-10-25-12(15)2)23(18)14-6-4-13(19)5-7-14/h3-8,10H,1,9,11H2,2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2042 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -6.88587	SlogP: 3.36912	Reactive groups: 0

Topological Properties
Globularity: 0.0326112	Sterimol/B1: 2.18809	Sterimol/B2: 3.35481	Sterimol/B3: 3.56739
Sterimol/B4: 10.496	Sterimol/L: 19.0002

Surface and Volume Properties
Accessible surface: 628.52	Positive charged surface: 331.606	Negative charged surface: 296.914	Volume: 337.75
Hydrophobic surface: 453.63	Hydrophilic surface: 174.89

Pharmacophoric Properties
Hydrogen bond donors: 1	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.