MMsINC Database Search


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MMsINC code: MMs01346403

Type: Neutral
Formula: C₉H₁₂N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc2nc(oc2cc1)NN

InChI:

InChI=1/C9H12N4O3S/c1-13(2)17(14,15)6-3-4-8-7(5-6)11-9(12-10)16-8/h3-5H,10H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8434 kcal/mol

Physical Properties
Molecular Weight: 256.286 g/mol	logS: -2.231	SlogP: 0.3637	Reactive groups: 0

Topological Properties
Globularity: 0.063035	Sterimol/B1: 2.10821	Sterimol/B2: 2.96543	Sterimol/B3: 4.40478
Sterimol/B4: 6.13883	Sterimol/L: 14.4385

Surface and Volume Properties
Accessible surface: 447.541	Positive charged surface: 304.209	Negative charged surface: 143.332	Volume: 213.75
Hydrophobic surface: 238.012	Hydrophilic surface: 209.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.