MMsINC Database Search


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MMsINC code: MMs01242788

Type: Neutral
Formula: C₁₁H₁₇NO₂S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(cc1)C

InChI:

InChI=1/C11H17NO2S/c1-3-4-9-12-15(13,14)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.27691 kcal/mol

Physical Properties
Molecular Weight: 227.328 g/mol	logS: -2.74098	SlogP: 2.07342	Reactive groups: 0

Topological Properties
Globularity: 0.0876756	Sterimol/B1: 2.84571	Sterimol/B2: 2.87414	Sterimol/B3: 4.32382
Sterimol/B4: 6.4764	Sterimol/L: 14.3652

Surface and Volume Properties
Accessible surface: 464.454	Positive charged surface: 284.352	Negative charged surface: 180.102	Volume: 223.75
Hydrophobic surface: 358.076	Hydrophilic surface: 106.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.