MMsINC Database Search


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MMsINC code: MMs02676820

Type: Neutral
Formula: C₁₁H₁₂N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncncc1OC)c1ccc(N)cc1

InChI:

InChI=1/C11H12N4O3S/c1-18-10-6-13-7-14-11(10)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7064 kcal/mol

Physical Properties
Molecular Weight: 280.308 g/mol	logS: -2.0321	SlogP: 0.8682	Reactive groups: 0

Topological Properties
Globularity: 0.152842	Sterimol/B1: 2.35145	Sterimol/B2: 4.12406	Sterimol/B3: 5.18598
Sterimol/B4: 6.01778	Sterimol/L: 13.4758

Surface and Volume Properties
Accessible surface: 466.822	Positive charged surface: 316.92	Negative charged surface: 149.901	Volume: 236.375
Hydrophobic surface: 270.204	Hydrophilic surface: 196.618

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.