MMsINC Database Search


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MMsINC code: MMs00210137

Type: Neutral
Formula: C₁₇H₂₀N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1CC)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C17H20N4O3S/c1-3-11-7-5-6-8-13(11)20-14(22)10-25-17-19-9-12(15(18)21-17)16(23)24-4-2/h5-9H,3-4,10H2,1-2H3,(H,20,22)(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7365 kcal/mol

Physical Properties
Molecular Weight: 360.438 g/mol	logS: -5.32408	SlogP: 2.52867	Reactive groups: 0

Topological Properties
Globularity: 0.0132589	Sterimol/B1: 2.37837	Sterimol/B2: 2.42652	Sterimol/B3: 3.41489
Sterimol/B4: 8.39059	Sterimol/L: 19.7118

Surface and Volume Properties
Accessible surface: 643.077	Positive charged surface: 427.839	Negative charged surface: 215.238	Volume: 332.5
Hydrophobic surface: 410.184	Hydrophilic surface: 232.893

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.