MMsINC Database Search


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MMsINC code: MMs00313051

Type: Neutral
Formula: C₁₄H₁₄FN₃OS

SMILES:

S(CC(=O)NCC=C)c1[nH]c(cn1)-c1ccc(F)cc1

InChI:

InChI=1/C14H14FN3OS/c1-2-7-16-13(19)9-20-14-17-8-12(18-14)10-3-5-11(15)6-4-10/h2-6,8H,1,7,9H2,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1572 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.9712	SlogP: 2.6101	Reactive groups: 0

Topological Properties
Globularity: 0.00833321	Sterimol/B1: 2.25883	Sterimol/B2: 3.14695	Sterimol/B3: 3.23536
Sterimol/B4: 4.28877	Sterimol/L: 19.9405

Surface and Volume Properties
Accessible surface: 550.263	Positive charged surface: 312.982	Negative charged surface: 237.282	Volume: 269.25
Hydrophobic surface: 358.728	Hydrophilic surface: 191.535

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.