MMsINC Database Search


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MMsINC code: MMs00288769

Type: Neutral
Formula: C₁₀H₁₅NO₃S

SMILES:

S(=O)(=O)(NCCC)c1ccc(OC)cc1

InChI:

InChI=1/C10H15NO3S/c1-3-8-11-15(12,13)10-6-4-9(14-2)5-7-10/h4-7,11H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9194 kcal/mol

Physical Properties
Molecular Weight: 229.3 g/mol	logS: -1.80222	SlogP: 1.3835	Reactive groups: 0

Topological Properties
Globularity: 0.0920775	Sterimol/B1: 2.06135	Sterimol/B2: 2.94143	Sterimol/B3: 4.44024
Sterimol/B4: 7.084	Sterimol/L: 13.5475

Surface and Volume Properties
Accessible surface: 442.426	Positive charged surface: 287.404	Negative charged surface: 155.022	Volume: 211.375
Hydrophobic surface: 325.047	Hydrophilic surface: 117.379

Pharmacophoric Properties
Hydrogen bond donors: 1	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.