MMsINC Database Search


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MMsINC code: MMs03588741

Type: Neutral
Formula: C₁₉H₂₀FN₃OS

SMILES:

S(CCC(NC(=O)Cc1ccccc1F)c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C19H20FN3OS/c1-25-11-10-17(19-22-15-8-4-5-9-16(15)23-19)21-18(24)12-13-6-2-3-7-14(13)20/h2-9,17H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8201 kcal/mol

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

Topological Properties
Globularity: 0.0420525	Sterimol/B1: 2.4828	Sterimol/B2: 3.20988	Sterimol/B3: 3.32033
Sterimol/B4: 9.40573	Sterimol/L: 17.8318

Surface and Volume Properties
Accessible surface: 613.175	Positive charged surface: 356.395	Negative charged surface: 256.78	Volume: 335.375
Hydrophobic surface: 515.182	Hydrophilic surface: 97.993

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.