MMsINC Database Search


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MMsINC code: MMs01032405

Type: Neutral
Formula: C₂₀H₁₅FN₄O₃S

SMILES:

s1cccc1CN1C(=O)c2cccnc2N(CC(=O)Nc2ccc(F)cc2)C1=O

InChI:

InChI=1/C20H15FN4O3S/c21-13-5-7-14(8-6-13)23-17(26)12-24-18-16(4-1-9-22-18)19(27)25(20(24)28)11-15-3-2-10-29-15/h1-10H,11-12H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2124 kcal/mol

Physical Properties
Molecular Weight: 410.429 g/mol	logS: -4.64502	SlogP: 3.7697	Reactive groups: 0

Topological Properties
Globularity: 0.145134	Sterimol/B1: 2.22009	Sterimol/B2: 2.27689	Sterimol/B3: 5.93079
Sterimol/B4: 10.712	Sterimol/L: 14.9077

Surface and Volume Properties
Accessible surface: 632.938	Positive charged surface: 350.845	Negative charged surface: 282.093	Volume: 352.75
Hydrophobic surface: 528.389	Hydrophilic surface: 104.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.