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MMsINC code: MMs02021109

Type: Neutral
Formula: C₂₀H₂₅N₅O₂S

SMILES:

S(CC(=O)N1CCCCC1)c1nnc(n1CCOC)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H25N5O2S/c1-27-12-11-25-19(16-13-21-17-8-4-3-7-15(16)17)22-23-20(25)28-14-18(26)24-9-5-2-6-10-24/h3-4,7-8,13,21H,2,5-6,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1911 kcal/mol

Physical Properties
Molecular Weight: 399.519 g/mol	logS: -5.43946	SlogP: 3.4438	Reactive groups: 0

Topological Properties
Globularity: 0.0608151	Sterimol/B1: 2.14108	Sterimol/B2: 2.49743	Sterimol/B3: 5.72781
Sterimol/B4: 9.62291	Sterimol/L: 18.9861

Surface and Volume Properties
Accessible surface: 692.508	Positive charged surface: 475.034	Negative charged surface: 213.683	Volume: 380.5
Hydrophobic surface: 541.363	Hydrophilic surface: 151.145

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.