MMsINC Database Search


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MMsINC code: MMs01282544

Type: Neutral
Formula: C₁₅H₁₀FN₃O₃S

SMILES:

S(C)C=1NC(=O)c2cc(cnc2N=1)C(=O)c1cc(F)ccc1O

InChI:

InChI=1/C15H10FN3O3S/c1-23-15-18-13-10(14(22)19-15)4-7(6-17-13)12(21)9-5-8(16)2-3-11(9)20/h2-6,20H,1H3,(H,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0668 kcal/mol

Physical Properties
Molecular Weight: 331.327 g/mol	logS: -4.29825	SlogP: 2.2512	Reactive groups: 0

Topological Properties
Globularity: 0.0731926	Sterimol/B1: 3.87049	Sterimol/B2: 3.95736	Sterimol/B3: 4.49343
Sterimol/B4: 4.76469	Sterimol/L: 16.0989

Surface and Volume Properties
Accessible surface: 526.457	Positive charged surface: 276.512	Negative charged surface: 249.945	Volume: 273
Hydrophobic surface: 298.668	Hydrophilic surface: 227.789

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.