MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01681932

Type: Neutral
Formula: C₂₀H₁₅FN₄O₃S

SMILES:

S(=O)(=O)(Nc1ccc(NC(=O)c2n[nH]c3c2cccc3)cc1)c1ccc(F)cc1

InChI:

InChI=1/C20H15FN4O3S/c21-13-5-11-16(12-6-13)29(27,28)25-15-9-7-14(8-10-15)22-20(26)19-17-3-1-2-4-18(17)23-24-19/h1-12,25H,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3113 kcal/mol

Physical Properties
Molecular Weight: 410.429 g/mol	logS: -5.74733	SlogP: 3.7551	Reactive groups: 0

Topological Properties
Globularity: 0.0765435	Sterimol/B1: 3.15009	Sterimol/B2: 3.16509	Sterimol/B3: 5.51834
Sterimol/B4: 5.998	Sterimol/L: 18.2923

Surface and Volume Properties
Accessible surface: 631.193	Positive charged surface: 320.547	Negative charged surface: 304.893	Volume: 347.25
Hydrophobic surface: 450.445	Hydrophilic surface: 180.748

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.