MMsINC Database Search


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MMsINC code: MMs00219389

Type: Neutral
Formula: C₁₉H₁₇FN₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1

InChI:

InChI=1/C19H17FN4O3S/c1-13-10-11-21-19(22-13)24-28(26,27)17-8-6-16(7-9-17)23-18(25)12-14-2-4-15(20)5-3-14/h2-11H,12H2,1H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.189 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -5.19115	SlogP: 2.90609	Reactive groups: 0

Topological Properties
Globularity: 0.0772077	Sterimol/B1: 2.50556	Sterimol/B2: 2.63941	Sterimol/B3: 5.6655
Sterimol/B4: 7.58224	Sterimol/L: 19.4846

Surface and Volume Properties
Accessible surface: 646.022	Positive charged surface: 368.141	Negative charged surface: 277.881	Volume: 347.25
Hydrophobic surface: 500.341	Hydrophilic surface: 145.681

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.