MMsINC Database Search


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MMsINC code: MMs02198714

Type: Neutral
Formula: C₉H₁₃NO₂S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5026 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -1.62565	SlogP: 1.4725	Reactive groups: 0

Topological Properties
Globularity: 0.101755	Sterimol/B1: 3.24579	Sterimol/B2: 3.32938	Sterimol/B3: 3.35894
Sterimol/B4: 5.58593	Sterimol/L: 11.5925

Surface and Volume Properties
Accessible surface: 389.577	Positive charged surface: 229.989	Negative charged surface: 159.588	Volume: 188
Hydrophobic surface: 310.777	Hydrophilic surface: 78.8

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.