MMsINC Database Search


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MMsINC code: MMs01559992

Type: Neutral
Formula: C₁₉H₁₅FN₄O₃S

SMILES:

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

InChI:

InChI=1/C19H15FN4O3S/c20-15-5-2-14(3-6-15)4-11-18(25)23-16-7-9-17(10-8-16)28(26,27)24-19-21-12-1-13-22-19/h1-13H,(H,23,25)(H,21,22,24)/b11-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7971 kcal/mol

Physical Properties
Molecular Weight: 398.418 g/mol	logS: -5.32211	SlogP: 3.0684	Reactive groups: 0

Topological Properties
Globularity: 0.0239577	Sterimol/B1: 2.53942	Sterimol/B2: 2.88956	Sterimol/B3: 3.97468
Sterimol/B4: 8.1189	Sterimol/L: 18.7447

Surface and Volume Properties
Accessible surface: 637.856	Positive charged surface: 337.41	Negative charged surface: 300.447	Volume: 342.25
Hydrophobic surface: 475.816	Hydrophilic surface: 162.04

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.