MMsINC Database Search


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MMsINC code: MMs02009121

Type: Neutral
Formula: C₁₈H₁₅FN₄O₄S

SMILES:

S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C18H15FN4O4S/c1-27-17-10-16(20-11-21-17)23-28(25,26)15-8-6-14(7-9-15)22-18(24)12-2-4-13(19)5-3-12/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)=39.8924 kcal/mol

Physical Properties
Molecular Weight: 402.406 g/mol	logS: -4.88745	SlogP: 2.6774	Reactive groups: 0

Topological Properties
Globularity: 0.0464267	Sterimol/B1: 2.10149	Sterimol/B2: 2.57197	Sterimol/B3: 4.50889
Sterimol/B4: 9.12047	Sterimol/L: 18.6574

Surface and Volume Properties
Accessible surface: 627.593	Positive charged surface: 361.241	Negative charged surface: 266.351	Volume: 336.75
Hydrophobic surface: 446.68	Hydrophilic surface: 180.913

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.