MMsINC Database Search


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MMsINC code: MMs02131837

Type: Neutral
Formula: C₁₂H₁₃NO₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCOCC2)c2c1cccc2

InChI:

InChI=1/C12H13NO3S2/c14-18(15,13-5-7-16-8-6-13)12-9-17-11-4-2-1-3-10(11)12/h1-4,9H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8196 kcal/mol

Physical Properties
Molecular Weight: 283.372 g/mol	logS: -3.09035	SlogP: 1.9222	Reactive groups: 0

Topological Properties
Globularity: 0.104376	Sterimol/B1: 2.55071	Sterimol/B2: 3.4101	Sterimol/B3: 4.09092
Sterimol/B4: 6.86181	Sterimol/L: 12.3203

Surface and Volume Properties
Accessible surface: 449.877	Positive charged surface: 249.786	Negative charged surface: 195.688	Volume: 238.875
Hydrophobic surface: 383.166	Hydrophilic surface: 66.711

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.