MMsINC Database Search


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MMsINC code: MMs01015458

Type: Neutral
Formula: C₂₁H₂₅FN₄OS

SMILES:

S(Cc1ccccc1F)c1nc2c(n1CC(=O)N(CCC)CCC)cncc2

InChI:

InChI=1/C21H25FN4OS/c1-3-11-25(12-4-2)20(27)14-26-19-13-23-10-9-18(19)24-21(26)28-15-16-7-5-6-8-17(16)22/h5-10,13H,3-4,11-12,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6342 kcal/mol

Physical Properties
Molecular Weight: 400.522 g/mol	logS: -5.25101	SlogP: 5.0441	Reactive groups: 0

Topological Properties
Globularity: 0.192276	Sterimol/B1: 2.35774	Sterimol/B2: 4.42858	Sterimol/B3: 7.80989
Sterimol/B4: 9.51232	Sterimol/L: 16.3256

Surface and Volume Properties
Accessible surface: 702.358	Positive charged surface: 463.823	Negative charged surface: 238.536	Volume: 388.5
Hydrophobic surface: 577.684	Hydrophilic surface: 124.674

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.