MMsINC Database Search


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MMsINC code: MMs00211834

Type: Neutral
Formula: C₁₈H₁₅FN₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccccc2F)cc1

InChI:

InChI=1/C18H15FN4O3S/c1-12-10-11-20-18(21-12)23-27(25,26)14-8-6-13(7-9-14)22-17(24)15-4-2-3-5-16(15)19/h2-11H,1H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3647 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -5.12968	SlogP: 2.97722	Reactive groups: 0

Topological Properties
Globularity: 0.0628232	Sterimol/B1: 2.48857	Sterimol/B2: 2.514	Sterimol/B3: 5.67744
Sterimol/B4: 8.18673	Sterimol/L: 17.9869

Surface and Volume Properties
Accessible surface: 610.843	Positive charged surface: 332.249	Negative charged surface: 278.594	Volume: 329.75
Hydrophobic surface: 469.544	Hydrophilic surface: 141.299

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.