MMsINC Database Search


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MMsINC code: MMs02199060

Type: Neutral
Formula: C₁₀H₉NO₃S

SMILES:

S(O)(=O)(=O)c1ccc2c(cccc2)c1N

InChI:

InChI=1/C10H9NO3S/c11-10-8-4-2-1-3-7(8)5-6-9(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)=50.7413 kcal/mol

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

Topological Properties
Globularity: 0.0208082	Sterimol/B1: 2.44583	Sterimol/B2: 3.35409	Sterimol/B3: 4.11521
Sterimol/B4: 4.46913	Sterimol/L: 12.2594

Surface and Volume Properties
Accessible surface: 385.893	Positive charged surface: 174.725	Negative charged surface: 200.097	Volume: 183.625
Hydrophobic surface: 234.756	Hydrophilic surface: 151.137

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

MMs02199061
NANOSIN-ZINC01669725