MMsINC Database Search


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MMsINC code: MMs03239155

Type: Ionized
Formula: C₁₁H₁₀NO₃S-

SMILES:

S(=O)(=O)([O-])c1c2c(ccc1NC)cccc2

InChI:

InChI=1/C11H11NO3S/c1-12-10-7-6-8-4-2-3-5-9(8)11(10)16(13,14)15/h2-7,12H,1H3,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5694 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -3.18081	SlogP: 1.7856	Reactive groups: 0

Topological Properties
Globularity: 0.0244851	Sterimol/B1: 3.04825	Sterimol/B2: 3.04935	Sterimol/B3: 3.91909
Sterimol/B4: 5.4125	Sterimol/L: 12.4985

Surface and Volume Properties
Accessible surface: 402.116	Positive charged surface: 202.294	Negative charged surface: 188.999	Volume: 203.75
Hydrophobic surface: 299.868	Hydrophilic surface: 102.248

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:

MMs03239154
PUBCHEM-ZINC05318876