MMsINC Database Search


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MMsINC code: MMs01079043

Type: Ionized
Formula: C₁₀H₈NO₃S-

SMILES:

S(=O)(=O)([O-])c1cc2cc(N)ccc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9756 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -3.10523	SlogP: 1.3261	Reactive groups: 0

Topological Properties
Globularity: 0.0174186	Sterimol/B1: 2.74005	Sterimol/B2: 3.04564	Sterimol/B3: 3.04753
Sterimol/B4: 5.34772	Sterimol/L: 12.6058

Surface and Volume Properties
Accessible surface: 385.767	Positive charged surface: 163.154	Negative charged surface: 212.35	Volume: 185.375
Hydrophobic surface: 209.715	Hydrophilic surface: 176.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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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Parent related molecule:

MMs01079042
CHEMSTAR-ZINC01693409