MMsINC Database Search


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MMsINC code: MMs02029139

Type: Neutral
Formula: C₁₈H₂₀N₄O₃S

SMILES:

S(=O)(=O)(NCCc1nc2n(c1)C=CC(=C2)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H20N4O3S/c1-13-8-10-22-12-16(21-18(22)11-13)7-9-19-26(24,25)17-5-3-15(4-6-17)20-14(2)23/h3-6,8,10-12,19H,7,9H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9077 kcal/mol

Physical Properties
Molecular Weight: 372.449 g/mol	logS: -2.97584	SlogP: 2.25007	Reactive groups: 0

Topological Properties
Globularity: 0.0356798	Sterimol/B1: 2.04783	Sterimol/B2: 3.3945	Sterimol/B3: 3.86589
Sterimol/B4: 9.61772	Sterimol/L: 18.3403

Surface and Volume Properties
Accessible surface: 646.94	Positive charged surface: 375.267	Negative charged surface: 271.673	Volume: 339.125
Hydrophobic surface: 483.412	Hydrophilic surface: 163.528

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.