MMsINC Database Search


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MMsINC code: MMs03845343

Type: Neutral
Formula: C₉H₁₃NO₂S

SMILES:

S(=O)(=O)(NC)c1ccc(cc1)CC

InChI:

InChI=1/C9H13NO2S/c1-3-8-4-6-9(7-5-8)13(11,12)10-2/h4-7,10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.5965 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -2.212	SlogP: 1.15707	Reactive groups: 0

Topological Properties
Globularity: 0.0963049	Sterimol/B1: 3.42187	Sterimol/B2: 3.48896	Sterimol/B3: 3.49967
Sterimol/B4: 4.06152	Sterimol/L: 12.4072

Surface and Volume Properties
Accessible surface: 393.652	Positive charged surface: 247.813	Negative charged surface: 145.839	Volume: 185.5
Hydrophobic surface: 280.779	Hydrophilic surface: 112.873

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.