MMsINC Database Search


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MMsINC code: MMs03302954

Type: Neutral
Formula: C₉H₁₃NO₂S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)C

InChI:

InChI=1/C9H13NO2S/c1-8-3-5-9(6-4-8)7-10-13(2,11)12/h3-6,10H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.0081 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -1.64082	SlogP: 1.31062	Reactive groups: 0

Topological Properties
Globularity: 0.0566064	Sterimol/B1: 3.02707	Sterimol/B2: 3.53953	Sterimol/B3: 3.60074
Sterimol/B4: 3.82067	Sterimol/L: 13.4242

Surface and Volume Properties
Accessible surface: 411.128	Positive charged surface: 224.319	Negative charged surface: 186.809	Volume: 186.875
Hydrophobic surface: 315.313	Hydrophilic surface: 95.815

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.