MMsINC Database Search


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MMsINC code: MMs00979546

Type: Neutral
Formula: C₁₆H₁₄FN₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC1CC1)-c1ccccc1F)C

InChI:

InChI=1/C16H14FN3OS/c1-20-16-11(8-13(22-16)15(21)18-9-6-7-9)14(19-20)10-4-2-3-5-12(10)17/h2-5,8-9H,6-7H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2729 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.52145	SlogP: 3.6923	Reactive groups: 0

Topological Properties
Globularity: 0.0155767	Sterimol/B1: 1.969	Sterimol/B2: 2.79951	Sterimol/B3: 2.86798
Sterimol/B4: 9.43881	Sterimol/L: 16.5847

Surface and Volume Properties
Accessible surface: 551.851	Positive charged surface: 307.715	Negative charged surface: 238.55	Volume: 285.5
Hydrophobic surface: 445.243	Hydrophilic surface: 106.608

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.