MMsINC Database Search


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MMsINC code: MMs02682639

Type: Neutral
Formula: C₁₇H₁₆FN₃O₂S

SMILES:

S=C1N=C(NCc2ccc(F)cc2)c2cc(OC)c(OC)cc2N1

InChI:

InChI=1/C17H16FN3O2S/c1-22-14-7-12-13(8-15(14)23-2)20-17(24)21-16(12)19-9-10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3,(H2,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6266 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.43127	SlogP: 3.3561	Reactive groups: 0

Topological Properties
Globularity: 0.0500486	Sterimol/B1: 2.56666	Sterimol/B2: 3.61253	Sterimol/B3: 3.62599
Sterimol/B4: 10.8684	Sterimol/L: 16.7653

Surface and Volume Properties
Accessible surface: 602.6	Positive charged surface: 375.242	Negative charged surface: 227.358	Volume: 312.25
Hydrophobic surface: 455.087	Hydrophilic surface: 147.513

Pharmacophoric Properties
Hydrogen bond donors: 2	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.