MMsINC Database Search


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MMsINC code: MMs00631392

Type: Neutral
Formula: C₁₁H₁₀FN₃OS

SMILES:

S(Cc1ccccc1F)C=1NC(=O)C=C(N=1)N

InChI:

InChI=1/C11H10FN3OS/c12-8-4-2-1-3-7(8)6-17-11-14-9(13)5-10(16)15-11/h1-5H,6H2,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.8475 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -3.82344	SlogP: 1.6112	Reactive groups: 0

Topological Properties
Globularity: 0.0779051	Sterimol/B1: 2.42059	Sterimol/B2: 4.08972	Sterimol/B3: 4.14496
Sterimol/B4: 5.06264	Sterimol/L: 14.4176

Surface and Volume Properties
Accessible surface: 452.921	Positive charged surface: 247.099	Negative charged surface: 205.822	Volume: 216.75
Hydrophobic surface: 250.295	Hydrophilic surface: 202.626

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.