MMsINC Database Search


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MMsINC code: MMs00911507

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S₂

SMILES:

s1nc2c(n1)cccc2S(=O)(=O)N(CC)c1ccc(OCC)cc1

InChI:

InChI=1/C16H17N3O3S2/c1-3-19(12-8-10-13(11-9-12)22-4-2)24(20,21)15-7-5-6-14-16(15)18-23-17-14/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4516 kcal/mol

Physical Properties
Molecular Weight: 363.462 g/mol	logS: -4.33685	SlogP: 3.3052	Reactive groups: 0

Topological Properties
Globularity: 0.0870132	Sterimol/B1: 2.25277	Sterimol/B2: 3.28946	Sterimol/B3: 4.65338
Sterimol/B4: 9.42984	Sterimol/L: 16.2723

Surface and Volume Properties
Accessible surface: 564.43	Positive charged surface: 360.566	Negative charged surface: 203.865	Volume: 315.25
Hydrophobic surface: 378.608	Hydrophilic surface: 185.822

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.