MMsINC Database Search


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MMsINC code: MMs00799334

Type: Neutral
Formula: C₂₁H₂₁FN₄OS

SMILES:

S(CC(=O)N1CCCCC1)c1nnc(n1-c1ccccc1)-c1cc(F)ccc1

InChI:

InChI=1/C21H21FN4OS/c22-17-9-7-8-16(14-17)20-23-24-21(26(20)18-10-3-1-4-11-18)28-15-19(27)25-12-5-2-6-13-25/h1,3-4,7-11,14H,2,5-6,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8744 kcal/mol

Physical Properties
Molecular Weight: 396.49 g/mol	logS: -7.12576	SlogP: 4.178	Reactive groups: 0

Topological Properties
Globularity: 0.0324287	Sterimol/B1: 2.43315	Sterimol/B2: 3.3519	Sterimol/B3: 3.3716
Sterimol/B4: 9.29418	Sterimol/L: 18.4127

Surface and Volume Properties
Accessible surface: 649.053	Positive charged surface: 390.554	Negative charged surface: 258.499	Volume: 366.125
Hydrophobic surface: 556.387	Hydrophilic surface: 92.666

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.