MMsINC Database Search


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MMsINC code: MMs00249383

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S₂

SMILES:

S(=O)(=O)(N(C)C)c1ccc(S(=O)(=O)n2c3cc(C)c(cc3nc2)C)cc1

InChI:

InChI=1/C17H19N3O4S2/c1-12-9-16-17(10-13(12)2)20(11-18-16)26(23,24)15-7-5-14(6-8-15)25(21,22)19(3)4/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7121 kcal/mol

Physical Properties
Molecular Weight: 393.488 g/mol	logS: -4.60694	SlogP: 2.14044	Reactive groups: 0

Topological Properties
Globularity: 0.0768381	Sterimol/B1: 2.91176	Sterimol/B2: 3.32989	Sterimol/B3: 5.53579
Sterimol/B4: 7.5952	Sterimol/L: 16.2841

Surface and Volume Properties
Accessible surface: 599.393	Positive charged surface: 347.88	Negative charged surface: 251.512	Volume: 337.75
Hydrophobic surface: 454.371	Hydrophilic surface: 145.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.