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MMsINC code: MMs03083673

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

s1c2CCCCc2c2c1NC(=NC2=O)CCC(=O)NCc1ncccc1

InChI:

InChI=1/C19H20N4O2S/c24-16(21-11-12-5-3-4-10-20-12)9-8-15-22-18(25)17-13-6-1-2-7-14(13)26-19(17)23-15/h3-5,10H,1-2,6-9,11H2,(H,21,24)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9291 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -3.84436	SlogP: 3.34904	Reactive groups: 0

Topological Properties
Globularity: 0.0222375	Sterimol/B1: 2.41043	Sterimol/B2: 2.99435	Sterimol/B3: 4.80014
Sterimol/B4: 5.78387	Sterimol/L: 20.5731

Surface and Volume Properties
Accessible surface: 646.478	Positive charged surface: 443.922	Negative charged surface: 202.556	Volume: 340.75
Hydrophobic surface: 500.195	Hydrophilic surface: 146.283

Pharmacophoric Properties
Hydrogen bond donors: 2	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.