MMsINC Database Search


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MMsINC code: MMs02039742

Type: Neutral
Formula: C₂₀H₂₀FN₃OS

SMILES:

S(CCNC(=O)Cc1cc(ccc1)C)c1[nH]c(cn1)-c1ccc(F)cc1

InChI:

InChI=1/C20H20FN3OS/c1-14-3-2-4-15(11-14)12-19(25)22-9-10-26-20-23-13-18(24-20)16-5-7-17(21)8-6-16/h2-8,11,13H,9-10,12H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8129 kcal/mol

Physical Properties
Molecular Weight: 369.464 g/mol	logS: -6.77826	SlogP: 3.97519	Reactive groups: 0

Topological Properties
Globularity: 0.026375	Sterimol/B1: 2.11852	Sterimol/B2: 2.43539	Sterimol/B3: 4.84209
Sterimol/B4: 5.71666	Sterimol/L: 23.0589

Surface and Volume Properties
Accessible surface: 674.882	Positive charged surface: 403.887	Negative charged surface: 270.996	Volume: 353.375
Hydrophobic surface: 551.803	Hydrophilic surface: 123.079

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.