MMsINC Database Search


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MMsINC code: MMs00887889

Type: Neutral
Formula: C₁₇H₁₃FN₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C17H13FN4O3S/c18-13-4-2-12(3-5-13)16(23)21-14-6-8-15(9-7-14)26(24,25)22-17-19-10-1-11-20-17/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)=30.7932 kcal/mol

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

Topological Properties
Globularity: 0.0371488	Sterimol/B1: 2.54118	Sterimol/B2: 2.97248	Sterimol/B3: 3.98765
Sterimol/B4: 7.88307	Sterimol/L: 17.7768

Surface and Volume Properties
Accessible surface: 578.393	Positive charged surface: 308.225	Negative charged surface: 270.168	Volume: 311.375
Hydrophobic surface: 426.998	Hydrophilic surface: 151.395

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.