MMsINC Database Search


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MMsINC code: MMs00879792

Type: Neutral
Formula: C₁₀H₁₅NO₄S

SMILES:

S(=O)(=O)(NCCO)c1ccc(OCC)cc1

InChI:

InChI=1/C10H15NO4S/c1-2-15-9-3-5-10(6-4-9)16(13,14)11-7-8-12/h3-6,11-12H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8216 kcal/mol

Physical Properties
Molecular Weight: 245.299 g/mol	logS: -1.39791	SlogP: 0.3559	Reactive groups: 0

Topological Properties
Globularity: 0.0916342	Sterimol/B1: 3.09368	Sterimol/B2: 3.09458	Sterimol/B3: 4.42743
Sterimol/B4: 5.68597	Sterimol/L: 14.2345

Surface and Volume Properties
Accessible surface: 466.693	Positive charged surface: 300.707	Negative charged surface: 165.986	Volume: 218.625
Hydrophobic surface: 304.417	Hydrophilic surface: 162.276

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.