MMsINC Database Search


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MMsINC code: MMs00145448

Type: Neutral
Formula: C₂₀H₁₇FN₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)\C=C\c2ccc(F)cc2)cc1

InChI:

InChI=1/C20H17FN4O3S/c1-14-12-13-22-20(23-14)25-29(27,28)18-9-7-17(8-10-18)24-19(26)11-4-15-2-5-16(21)6-3-15/h2-13H,1H3,(H,24,26)(H,22,23,25)/b11-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6063 kcal/mol

Physical Properties
Molecular Weight: 412.445 g/mol	logS: -5.6355	SlogP: 3.37682	Reactive groups: 0

Topological Properties
Globularity: 0.0442402	Sterimol/B1: 2.35548	Sterimol/B2: 2.49299	Sterimol/B3: 5.54963
Sterimol/B4: 8.8234	Sterimol/L: 19.2145

Surface and Volume Properties
Accessible surface: 667.198	Positive charged surface: 349.481	Negative charged surface: 317.717	Volume: 361.625
Hydrophobic surface: 514.687	Hydrophilic surface: 152.511

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.