MMsINC Database Search


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MMsINC code: MMs01899093

Type: Neutral
Formula: C₉H₁₀N₄O₃S

SMILES:

S(=O)(=O)(\N=C(\Nc1oc2c(n1)cccc2)/N)C

InChI:

InChI=1/C9H10N4O3S/c1-17(14,15)13-8(10)12-9-11-6-4-2-3-5-7(6)16-9/h2-5H,1H3,(H3,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.919316 kcal/mol

Physical Properties
Molecular Weight: 254.27 g/mol	logS: -3.08379	SlogP: 0.514	Reactive groups: 0

Topological Properties
Globularity: 0.0188776	Sterimol/B1: 2.11768	Sterimol/B2: 2.86503	Sterimol/B3: 3.22133
Sterimol/B4: 6.85632	Sterimol/L: 13.0739

Surface and Volume Properties
Accessible surface: 440.498	Positive charged surface: 252.093	Negative charged surface: 188.404	Volume: 207.625
Hydrophobic surface: 247.335	Hydrophilic surface: 193.163

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.