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MMsINC code: MMs00322913

Type: Neutral
Formula: C₁₉H₂₃N₅O₂S

SMILES:

S(CC(=O)N1CCC(CC1)C(=O)N)c1nnc(n1CC=C)-c1ccccc1

InChI:

InChI=1/C19H23N5O2S/c1-2-10-24-18(15-6-4-3-5-7-15)21-22-19(24)27-13-16(25)23-11-8-14(9-12-23)17(20)26/h2-7,14H,1,8-13H2,(H2,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6789 kcal/mol

Physical Properties
Molecular Weight: 385.492 g/mol	logS: -5.33642	SlogP: 2.2135	Reactive groups: 0

Topological Properties
Globularity: 0.0214819	Sterimol/B1: 2.14328	Sterimol/B2: 3.18295	Sterimol/B3: 3.71534
Sterimol/B4: 9.08805	Sterimol/L: 19.6102

Surface and Volume Properties
Accessible surface: 656.083	Positive charged surface: 410.736	Negative charged surface: 245.346	Volume: 364.875
Hydrophobic surface: 410.648	Hydrophilic surface: 245.435

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.