MMsINC Database Search


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MMsINC code: MMs01981758

Type: Neutral
Formula: C₁₇H₁₇N₅O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C17H17N5O2S/c1-12-11-13(2)20-17(19-12)21-14-6-8-15(9-7-14)25(23,24)22-16-5-3-4-10-18-16/h3-11H,1-2H3,(H,18,22)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0967 kcal/mol

Physical Properties
Molecular Weight: 355.422 g/mol	logS: -3.85154	SlogP: 3.03284	Reactive groups: 0

Topological Properties
Globularity: 0.0476607	Sterimol/B1: 2.80609	Sterimol/B2: 3.6029	Sterimol/B3: 3.76309
Sterimol/B4: 6.95807	Sterimol/L: 17.0505

Surface and Volume Properties
Accessible surface: 597.152	Positive charged surface: 360.572	Negative charged surface: 236.58	Volume: 320.375
Hydrophobic surface: 459.039	Hydrophilic surface: 138.113

Pharmacophoric Properties
Hydrogen bond donors: 2	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.