MMsINC Database Search


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MMsINC code: MMs01749189

Type: Neutral
Formula: C₁₈H₁₄FN₃S

SMILES:

S(Cc1ccc(cc1)C)C(Nc1ccc(F)cc1)=C(C#N)C#N

InChI:

InChI=1/C18H14FN3S/c1-13-2-4-14(5-3-13)12-23-18(15(10-20)11-21)22-17-8-6-16(19)7-9-17/h2-9,22H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6678 kcal/mol

Physical Properties
Molecular Weight: 323.395 g/mol	logS: -6.10168	SlogP: 5.00459	Reactive groups: 0

Topological Properties
Globularity: 0.102693	Sterimol/B1: 3.8234	Sterimol/B2: 4.18707	Sterimol/B3: 4.49867
Sterimol/B4: 7.00034	Sterimol/L: 15.114

Surface and Volume Properties
Accessible surface: 574.925	Positive charged surface: 284.886	Negative charged surface: 290.039	Volume: 307.5
Hydrophobic surface: 398.244	Hydrophilic surface: 176.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.