MMsINC Database Search


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MMsINC code: MMs02134455

Type: Neutral
Formula: C₁₂H₁₂N₆O₂S

SMILES:

S(=O)(=O)(NNc1ncnc2n(ncc12)C)c1ccccc1

InChI:

InChI=1/C12H12N6O2S/c1-18-12-10(7-15-18)11(13-8-14-12)16-17-21(19,20)9-5-3-2-4-6-9/h2-8,17H,1H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7156 kcal/mol

Physical Properties
Molecular Weight: 304.334 g/mol	logS: -3.182	SlogP: 1.0279	Reactive groups: 0

Topological Properties
Globularity: 0.042396	Sterimol/B1: 2.97861	Sterimol/B2: 2.98505	Sterimol/B3: 3.85731
Sterimol/B4: 6.15478	Sterimol/L: 14.9489

Surface and Volume Properties
Accessible surface: 511.243	Positive charged surface: 325.012	Negative charged surface: 180.67	Volume: 257.25
Hydrophobic surface: 338.782	Hydrophilic surface: 172.461

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.