MMsINC Database Search


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MMsINC code: MMs02989153

Type: Neutral
Formula: C₁₀H₁₅NO₃S

SMILES:

S(O)(=O)(=O)CCN(CC)c1ccccc1

InChI:

InChI=1/C10H15NO3S/c1-2-11(8-9-15(12,13)14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0897 kcal/mol

Physical Properties
Molecular Weight: 229.3 g/mol	logS: -1.66005	SlogP: 0.835	Reactive groups: 0

Topological Properties
Globularity: 0.100711	Sterimol/B1: 2.27865	Sterimol/B2: 2.49085	Sterimol/B3: 3.49197
Sterimol/B4: 7.87692	Sterimol/L: 12.5326

Surface and Volume Properties
Accessible surface: 429.709	Positive charged surface: 236.263	Negative charged surface: 193.445	Volume: 208.875
Hydrophobic surface: 273.398	Hydrophilic surface: 156.311

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02989154
PUBCHEM-ZINC03070081