MMsINC Database Search


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MMsINC code: MMs02522833

Type: Neutral
Formula: C₁₅H₁₆FN₃O₃S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1ccncc1)C)c1ccc(F)cc1

InChI:

InChI=1/C15H16FN3O3S/c1-11(15(20)18-10-12-6-8-17-9-7-12)19-23(21,22)14-4-2-13(16)3-5-14/h2-9,11,19H,10H2,1H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0678 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -2.52738	SlogP: 1.4703	Reactive groups: 0

Topological Properties
Globularity: 0.0824963	Sterimol/B1: 2.74071	Sterimol/B2: 4.22964	Sterimol/B3: 4.86404
Sterimol/B4: 5.08282	Sterimol/L: 15.7965

Surface and Volume Properties
Accessible surface: 558.583	Positive charged surface: 320.531	Negative charged surface: 238.052	Volume: 294
Hydrophobic surface: 401.358	Hydrophilic surface: 157.225

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.