MMsINC Database Search


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MMsINC code: MMs02002672

Type: Neutral
Formula: C₁₉H₁₅FN₄OS₂

SMILES:

s1c2cc(ccc2nc1NC(=O)CSc1nccn1-c1ccc(F)cc1)C

InChI:

InChI=1/C19H15FN4OS2/c1-12-2-7-15-16(10-12)27-18(22-15)23-17(25)11-26-19-21-8-9-24(19)14-5-3-13(20)4-6-14/h2-10H,11H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1698 kcal/mol

Physical Properties
Molecular Weight: 398.486 g/mol	logS: -7.38229	SlogP: 4.66032	Reactive groups: 0

Topological Properties
Globularity: 0.0138282	Sterimol/B1: 3.00593	Sterimol/B2: 3.23862	Sterimol/B3: 5.08217
Sterimol/B4: 6.43126	Sterimol/L: 19.3672

Surface and Volume Properties
Accessible surface: 660.181	Positive charged surface: 363.504	Negative charged surface: 296.677	Volume: 350.875
Hydrophobic surface: 528.319	Hydrophilic surface: 131.862

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.