MMsINC Database Search


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MMsINC code: MMs01053346

Type: Neutral
Formula: C₂₃H₂₁FN₄OS

SMILES:

S(Cc1ccccc1F)c1nc2cccnc2n1CC(=O)N(CC)c1ccccc1

InChI:

InChI=1/C23H21FN4OS/c1-2-27(18-10-4-3-5-11-18)21(29)15-28-22-20(13-8-14-25-22)26-23(28)30-16-17-9-6-7-12-19(17)24/h3-14H,2,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0799 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -7.58118	SlogP: 5.4486	Reactive groups: 0

Topological Properties
Globularity: 0.168684	Sterimol/B1: 2.55254	Sterimol/B2: 3.64823	Sterimol/B3: 6.95393
Sterimol/B4: 10.095	Sterimol/L: 16.283

Surface and Volume Properties
Accessible surface: 696.954	Positive charged surface: 413.528	Negative charged surface: 283.426	Volume: 393.875
Hydrophobic surface: 607.107	Hydrophilic surface: 89.847

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.