MMsINC Database Search


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MMsINC code: MMs01632753

Type: Neutral
Formula: C₁₇H₂₀N₆O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(nc1)-n1nc(nn1)-c1ccc(cc1)C

InChI:

InChI=1/C17H20N6O2S/c1-4-22(5-2)26(24,25)15-10-11-16(18-12-15)23-20-17(19-21-23)14-8-6-13(3)7-9-14/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0119 kcal/mol

Physical Properties
Molecular Weight: 372.453 g/mol	logS: -3.83401	SlogP: 2.06322	Reactive groups: 0

Topological Properties
Globularity: 0.0295386	Sterimol/B1: 2.44058	Sterimol/B2: 2.56146	Sterimol/B3: 5.2514
Sterimol/B4: 6.72943	Sterimol/L: 20.0043

Surface and Volume Properties
Accessible surface: 623.308	Positive charged surface: 352.114	Negative charged surface: 271.194	Volume: 342.375
Hydrophobic surface: 445.617	Hydrophilic surface: 177.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.