MMsINC Database Search


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MMsINC code: MMs00652829

Type: Neutral
Formula: C₁₈H₁₄FN₅OS

SMILES:

S(Cc1ccccc1F)c1nnc(n1Cc1occc1)-c1nccnc1

InChI:

InChI=1/C18H14FN5OS/c19-15-6-2-1-4-13(15)12-26-18-23-22-17(16-10-20-7-8-21-16)24(18)11-14-5-3-9-25-14/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4075 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -5.22106	SlogP: 4.3406	Reactive groups: 0

Topological Properties
Globularity: 0.0544056	Sterimol/B1: 2.54474	Sterimol/B2: 4.27668	Sterimol/B3: 5.28238
Sterimol/B4: 5.33655	Sterimol/L: 17.9756

Surface and Volume Properties
Accessible surface: 601.692	Positive charged surface: 347.506	Negative charged surface: 254.186	Volume: 325.75
Hydrophobic surface: 494.596	Hydrophilic surface: 107.096

Pharmacophoric Properties
Hydrogen bond donors: 0	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.