MMsINC Database Search


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MMsINC code: MMs00259162

Type: Neutral
Formula: C₁₀H₁₀N₂O₃S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1)c(N)c(N)cc2

InChI:

InChI=1/C10H10N2O3S/c11-8-5-4-6-7(10(8)12)2-1-3-9(6)16(13,14)15/h1-5H,11-12H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3344 kcal/mol

Physical Properties
Molecular Weight: 238.267 g/mol	logS: -2.75459	SlogP: 0.6852	Reactive groups: 0

Topological Properties
Globularity: 0.0188575	Sterimol/B1: 2.51012	Sterimol/B2: 2.52402	Sterimol/B3: 3.28069
Sterimol/B4: 6.89561	Sterimol/L: 11.9376

Surface and Volume Properties
Accessible surface: 395.538	Positive charged surface: 198.668	Negative charged surface: 185.799	Volume: 194
Hydrophobic surface: 185.337	Hydrophilic surface: 210.201

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	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

MMs00259163
ASINEX-ZINC01848651