MMsINC Database Search


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MMsINC code: MMs00059865

Type: Neutral
Formula: C₉H₁₃NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3026 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -1.24248	SlogP: 1.3444	Reactive groups: 0

Topological Properties
Globularity: 0.11021	Sterimol/B1: 2.01776	Sterimol/B2: 3.32297	Sterimol/B3: 3.81619
Sterimol/B4: 5.81659	Sterimol/L: 11.9049

Surface and Volume Properties
Accessible surface: 387.065	Positive charged surface: 234.785	Negative charged surface: 152.28	Volume: 189.5
Hydrophobic surface: 327.639	Hydrophilic surface: 59.426

Pharmacophoric Properties
Hydrogen bond donors: 0	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.