MMsINC Database Search


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MMsINC code: MMs00052904

Type: Neutral
Formula: C₉H₇FN₂S

SMILES:

S=C1NC=CN1c1ccc(F)cc1

InChI:

InChI=1/C9H7FN2S/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-6H,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0967 kcal/mol

Physical Properties
Molecular Weight: 194.233 g/mol	logS: -3.25892	SlogP: 1.9914	Reactive groups: 0

Topological Properties
Globularity: 0.101677	Sterimol/B1: 2.33334	Sterimol/B2: 3.41972	Sterimol/B3: 3.62889
Sterimol/B4: 5.45543	Sterimol/L: 11.4608

Surface and Volume Properties
Accessible surface: 369.99	Positive charged surface: 165.19	Negative charged surface: 204.799	Volume: 170.25
Hydrophobic surface: 268.578	Hydrophilic surface: 101.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.