MMsINC Database Search


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MMsINC code: MMs00229615

Type: Neutral
Formula: C₁₅H₁₅N₅O₂S₂

SMILES:

s1nc2c(n1)cccc2S(=O)(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C15H15N5O2S2/c21-24(22,13-5-3-4-12-15(13)18-23-17-12)20-10-8-19(9-11-20)14-6-1-2-7-16-14/h1-7H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.332 kcal/mol

Physical Properties
Molecular Weight: 361.45 g/mol	logS: -2.7319	SlogP: 1.5972	Reactive groups: 0

Topological Properties
Globularity: 0.062193	Sterimol/B1: 2.48867	Sterimol/B2: 2.84482	Sterimol/B3: 5.11055
Sterimol/B4: 6.12638	Sterimol/L: 16.8245

Surface and Volume Properties
Accessible surface: 546.165	Positive charged surface: 362.861	Negative charged surface: 183.304	Volume: 302.875
Hydrophobic surface: 376.639	Hydrophilic surface: 169.526

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.