MMsINC Database Search


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MMsINC code: MMs03256016

Type: Neutral
Formula: C₁₃H₁₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1c2ncccc2ccc1

InChI:

InChI=1/C13H10N4O2S/c18-20(19,17-13-15-8-3-9-16-13)11-6-1-4-10-5-2-7-14-12(10)11/h1-9H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.37843 kcal/mol

Physical Properties
Molecular Weight: 286.315 g/mol	logS: -3.13986	SlogP: 1.8256	Reactive groups: 0

Topological Properties
Globularity: 0.231408	Sterimol/B1: 2.56043	Sterimol/B2: 3.90421	Sterimol/B3: 4.42112
Sterimol/B4: 7.28663	Sterimol/L: 12.0747

Surface and Volume Properties
Accessible surface: 471.627	Positive charged surface: 291.041	Negative charged surface: 174.74	Volume: 244.125
Hydrophobic surface: 359.322	Hydrophilic surface: 112.305

Pharmacophoric Properties
Hydrogen bond donors: 1	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.