MMsINC Database Search


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MMsINC code: MMs03114694

Type: Neutral
Formula: C₁₄H₁₅N₅O₂S

SMILES:

S(=O)(=O)(Nc1n(nc(c1)-c1ccccc1)C)c1nc([nH]c1)C

InChI:

InChI=1/C14H15N5O2S/c1-10-15-9-14(16-10)22(20,21)18-13-8-12(17-19(13)2)11-6-4-3-5-7-11/h3-9,18H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6795 kcal/mol

Physical Properties
Molecular Weight: 317.373 g/mol	logS: -2.99098	SlogP: 2.27862	Reactive groups: 0

Topological Properties
Globularity: 0.165948	Sterimol/B1: 2.13219	Sterimol/B2: 2.16823	Sterimol/B3: 6.35261
Sterimol/B4: 9.02754	Sterimol/L: 13.469

Surface and Volume Properties
Accessible surface: 534.864	Positive charged surface: 319.146	Negative charged surface: 215.718	Volume: 280.875
Hydrophobic surface: 383.603	Hydrophilic surface: 151.261

Pharmacophoric Properties
Hydrogen bond donors: 3	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.