MMsINC Database Search


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MMsINC code: MMs03264746

Type: Ionized
Formula: C₁₁H₁₀NO₃S-

SMILES:

S(=O)(=O)([O-])Cc1c2c(ccc1N)cccc2

InChI:

InChI=1/C11H11NO3S/c12-11-6-5-8-3-1-2-4-9(8)10(11)7-16(13,14)15/h1-6H,7,12H2,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6998 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -3.04927	SlogP: 1.7336	Reactive groups: 0

Topological Properties
Globularity: 0.0560729	Sterimol/B1: 3.06855	Sterimol/B2: 3.51517	Sterimol/B3: 4.0046
Sterimol/B4: 5.50484	Sterimol/L: 11.5094

Surface and Volume Properties
Accessible surface: 399.092	Positive charged surface: 185.952	Negative charged surface: 204.011	Volume: 201
Hydrophobic surface: 259.701	Hydrophilic surface: 139.391

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:

MMs03264745
PUBCHEM-ZINC05422361