MMsINC Database Search


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MMsINC code: MMs02314781

Type: Neutral
Formula: C₁₀H₉NO₃S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)cccc2N

InChI:

InChI=1/C10H9NO3S/c11-10-3-1-2-7-4-5-8(6-9(7)10)15(12,13)14/h1-6H,11H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9233 kcal/mol

Physical Properties
Molecular Weight: 223.252 g/mol	logS: -3.03371	SlogP: 1.103	Reactive groups: 0

Topological Properties
Globularity: 0.0273792	Sterimol/B1: 2.77044	Sterimol/B2: 2.81384	Sterimol/B3: 3.89713
Sterimol/B4: 5.17209	Sterimol/L: 11.8484

Surface and Volume Properties
Accessible surface: 388.228	Positive charged surface: 178.215	Negative charged surface: 198.941	Volume: 184
Hydrophobic surface: 216.13	Hydrophilic surface: 172.098

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02314782
NCID-ZINC01680644