MMsINC Database Search


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MMsINC code: MMs03492834

Type: Neutral
Formula: C₁₉H₂₀FN₃OS

SMILES:

S(CCC(NC(=O)Cc1ccc(F)cc1)c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C19H20FN3OS/c1-25-11-10-17(19-22-15-4-2-3-5-16(15)23-19)21-18(24)12-13-6-8-14(20)9-7-13/h2-9,17H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0012 kcal/mol

Physical Properties
Molecular Weight: 357.453 g/mol	logS: -5.10053	SlogP: 3.95057	Reactive groups: 0

Topological Properties
Globularity: 0.070172	Sterimol/B1: 2.51718	Sterimol/B2: 3.41183	Sterimol/B3: 4.20014
Sterimol/B4: 9.40184	Sterimol/L: 17.8602

Surface and Volume Properties
Accessible surface: 624.812	Positive charged surface: 362.555	Negative charged surface: 262.257	Volume: 337.375
Hydrophobic surface: 516.966	Hydrophilic surface: 107.846

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.