MMsINC Database Search


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MMsINC code: MMs01543011

Type: Neutral
Formula: C₂₃H₂₅FN₄OS

SMILES:

S(CC(=O)N1CCC(CC1)C)c1nnc(n1-c1ccc(F)cc1)Cc1ccccc1

InChI:

InChI=1/C23H25FN4OS/c1-17-11-13-27(14-12-17)22(29)16-30-23-26-25-21(15-18-5-3-2-4-6-18)28(23)20-9-7-19(24)8-10-20/h2-10,17H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0017 kcal/mol

Physical Properties
Molecular Weight: 424.544 g/mol	logS: -6.59007	SlogP: 4.34777	Reactive groups: 0

Topological Properties
Globularity: 0.0703921	Sterimol/B1: 3.24055	Sterimol/B2: 4.84447	Sterimol/B3: 5.01628
Sterimol/B4: 7.91889	Sterimol/L: 17.8796

Surface and Volume Properties
Accessible surface: 703.288	Positive charged surface: 435.873	Negative charged surface: 267.415	Volume: 404
Hydrophobic surface: 586.198	Hydrophilic surface: 117.09

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.