MMsINC Database Search


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MMsINC code: MMs00877977

Type: Neutral
Formula: C₁₇H₁₇N₅O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccn1)c1c2ncccc2ccc1

InChI:

InChI=1/C17H17N5O2S/c23-25(24,15-6-1-4-14-5-2-7-18-16(14)15)22-12-10-21(11-13-22)17-19-8-3-9-20-17/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2425 kcal/mol

Physical Properties
Molecular Weight: 355.422 g/mol	logS: -3.26217	SlogP: 1.5357	Reactive groups: 0

Topological Properties
Globularity: 0.0601721	Sterimol/B1: 2.52588	Sterimol/B2: 3.16716	Sterimol/B3: 4.69069
Sterimol/B4: 7.20239	Sterimol/L: 16.7241

Surface and Volume Properties
Accessible surface: 565.861	Positive charged surface: 390.495	Negative charged surface: 169.83	Volume: 316.75
Hydrophobic surface: 476.188	Hydrophilic surface: 89.673

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.