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MMsINC code: MMs02681599

Type: Neutral
Formula: C₁₇H₂₀N₄O₂S

SMILES:

S=C1Nc2ncccc2C(=O)N1CC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C17H20N4O2S/c22-14(18-10-8-12-5-2-1-3-6-12)11-21-16(23)13-7-4-9-19-15(13)20-17(21)24/h4-5,7,9H,1-3,6,8,10-11H2,(H,18,22)(H,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3866 kcal/mol

Physical Properties
Molecular Weight: 344.439 g/mol	logS: -4.25991	SlogP: 2.2409	Reactive groups: 0

Topological Properties
Globularity: 0.0624639	Sterimol/B1: 2.36993	Sterimol/B2: 3.44124	Sterimol/B3: 4.16762
Sterimol/B4: 7.43712	Sterimol/L: 18.4422

Surface and Volume Properties
Accessible surface: 599.239	Positive charged surface: 394.875	Negative charged surface: 204.364	Volume: 320.875
Hydrophobic surface: 399.316	Hydrophilic surface: 199.923

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.