MMsINC Database Search


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MMsINC code: MMs01819018

Type: Neutral
Formula: C₁₀H₁₀N₂O₃S

SMILES:

S(O)(=O)(=O)c1c2c(c(N)cc1)c(N)ccc2

InChI:

InChI=1/C10H10N2O3S/c11-7-3-1-2-6-9(16(13,14)15)5-4-8(12)10(6)7/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)=78.9184 kcal/mol

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

Topological Properties
Globularity: 0.0278743	Sterimol/B1: 2.4829	Sterimol/B2: 2.55855	Sterimol/B3: 3.33185
Sterimol/B4: 7.51796	Sterimol/L: 11.6366

Surface and Volume Properties
Accessible surface: 392.258	Positive charged surface: 209.758	Negative charged surface: 172.233	Volume: 195.625
Hydrophobic surface: 189.587	Hydrophilic surface: 202.671

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

MMs01819019
IBS-ZINC02266329