MMsINC Database Search


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MMsINC code: MMs01725047

Type: Neutral
Formula: C₁₁H₁₂N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncc(OC)cn1)c1ccc(N)cc1

InChI:

InChI=1/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/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)=18.1559 kcal/mol

Physical Properties
Molecular Weight: 280.308 g/mol	logS: -2.32258	SlogP: 0.8682	Reactive groups: 0

Topological Properties
Globularity: 0.0897382	Sterimol/B1: 2.60607	Sterimol/B2: 3.19038	Sterimol/B3: 3.9682
Sterimol/B4: 7.39379	Sterimol/L: 12.4507

Surface and Volume Properties
Accessible surface: 471.125	Positive charged surface: 317.698	Negative charged surface: 153.427	Volume: 235.125
Hydrophobic surface: 285.8	Hydrophilic surface: 185.325

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.