MMsINC Database Search


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MMsINC code: MMs00019362

Type: Neutral
Formula: C₁₁H₁₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N)cc1

InChI:

InChI=1/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(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)=-3.78915 kcal/mol

Physical Properties
Molecular Weight: 264.309 g/mol	logS: -2.58559	SlogP: 1.16802	Reactive groups: 0

Topological Properties
Globularity: 0.169468	Sterimol/B1: 2.49202	Sterimol/B2: 3.32164	Sterimol/B3: 5.41156
Sterimol/B4: 6.20187	Sterimol/L: 13.0287

Surface and Volume Properties
Accessible surface: 460.665	Positive charged surface: 281.024	Negative charged surface: 179.641	Volume: 229.375
Hydrophobic surface: 291.669	Hydrophilic surface: 168.996

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.