MMsINC Database Search


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MMsINC code: MMs00282781

Type: Neutral
Formula: C₁₇H₁₃FN₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccccc2F)cc1

InChI:

InChI=1/C17H13FN4O3S/c18-15-5-2-1-4-14(15)16(23)21-12-6-8-13(9-7-12)26(24,25)22-17-19-10-3-11-20-17/h1-11H,(H,21,23)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3306 kcal/mol

Physical Properties
Molecular Weight: 372.38 g/mol	logS: -4.81629	SlogP: 2.6688	Reactive groups: 0

Topological Properties
Globularity: 0.0335169	Sterimol/B1: 3.16177	Sterimol/B2: 3.19273	Sterimol/B3: 3.88293
Sterimol/B4: 7.20795	Sterimol/L: 17.6831

Surface and Volume Properties
Accessible surface: 575.073	Positive charged surface: 316.678	Negative charged surface: 258.395	Volume: 313.875
Hydrophobic surface: 427.48	Hydrophilic surface: 147.593

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.