MMsINC Database Search


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MMsINC code: MMs00115578

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C16H19N3O3S/c1-12-7-13(2)9-15(8-12)19(23(3,21)22)11-16(20)18-14-5-4-6-17-10-14/h4-10H,11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1514 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -2.98457	SlogP: 2.10314	Reactive groups: 0

Topological Properties
Globularity: 0.224599	Sterimol/B1: 2.26871	Sterimol/B2: 4.35363	Sterimol/B3: 6.7088
Sterimol/B4: 6.95147	Sterimol/L: 14.9695

Surface and Volume Properties
Accessible surface: 574.2	Positive charged surface: 372.291	Negative charged surface: 201.908	Volume: 309.375
Hydrophobic surface: 471.532	Hydrophilic surface: 102.668

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.