MMsINC Database Search


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MMsINC code: MMs00266103

Type: Neutral
Formula: C₁₀H₁₁NO₄S

SMILES:

S(O)(=O)(=O)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C10H11NO4S/c12-10-2-1-7-11(10)8-3-5-9(6-4-8)16(13,14)15/h3-6H,1-2,7H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9682 kcal/mol

Physical Properties
Molecular Weight: 241.267 g/mol	logS: -1.76358	SlogP: 0.4944	Reactive groups: 0

Topological Properties
Globularity: 0.0355645	Sterimol/B1: 2.67894	Sterimol/B2: 2.83453	Sterimol/B3: 3.04554
Sterimol/B4: 4.84745	Sterimol/L: 13.2382

Surface and Volume Properties
Accessible surface: 412.181	Positive charged surface: 220.517	Negative charged surface: 191.664	Volume: 199.5
Hydrophobic surface: 257.827	Hydrophilic surface: 154.354

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00266104
ASINEX-ZINC02237713