MMsINC Database Search


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MMsINC code: MMs03212692

Type: Neutral
Formula: C₁₁H₁₁NO₃S

SMILES:

S(O)(=O)(=O)c1cc2c(cc(NC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4512 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -3.10929	SlogP: 1.5625	Reactive groups: 0

Topological Properties
Globularity: 0.0206442	Sterimol/B1: 2.73205	Sterimol/B2: 2.87631	Sterimol/B3: 3.64671
Sterimol/B4: 4.72312	Sterimol/L: 14.2477

Surface and Volume Properties
Accessible surface: 428.302	Positive charged surface: 230.962	Negative charged surface: 185.4	Volume: 205.375
Hydrophobic surface: 284.15	Hydrophilic surface: 144.152

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

MMs03212693
PUBCHEM-ZINC05141010