MMsINC Database Search


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MMsINC code: MMs00073694

Type: Neutral
Formula: C₉H₁₃NO₂S

SMILES:

S(=O)(=O)(NCCc1ccccc1)C

InChI:

InChI=1/C9H13NO2S/c1-13(11,12)10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7381 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -1.22837	SlogP: 0.77827	Reactive groups: 0

Topological Properties
Globularity: 0.109727	Sterimol/B1: 2.30286	Sterimol/B2: 2.70662	Sterimol/B3: 4.33551
Sterimol/B4: 4.7272	Sterimol/L: 12.8447

Surface and Volume Properties
Accessible surface: 407.862	Positive charged surface: 226.26	Negative charged surface: 181.602	Volume: 186.75
Hydrophobic surface: 313.024	Hydrophilic surface: 94.838

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.