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MMsINC code: MMs00384806

Type: Neutral
Formula: C₁₈H₂₁N₅O₂S

SMILES:

S(CC(=O)Nc1nc(ccc1)C)c1nnc(n1CCCC)-c1occc1

InChI:

InChI=1/C18H21N5O2S/c1-3-4-10-23-17(14-8-6-11-25-14)21-22-18(23)26-12-16(24)20-15-9-5-7-13(2)19-15/h5-9,11H,3-4,10,12H2,1-2H3,(H,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1781 kcal/mol

Physical Properties
Molecular Weight: 371.465 g/mol	logS: -6.16078	SlogP: 4.03882	Reactive groups: 0

Topological Properties
Globularity: 0.0210892	Sterimol/B1: 2.10198	Sterimol/B2: 2.46892	Sterimol/B3: 4.40636
Sterimol/B4: 9.27701	Sterimol/L: 19.4078

Surface and Volume Properties
Accessible surface: 667.073	Positive charged surface: 410.51	Negative charged surface: 256.562	Volume: 353.375
Hydrophobic surface: 518.881	Hydrophilic surface: 148.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.