MMsINC Database Search


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MMsINC code: MMs02138061

Type: Neutral
Formula: C₉H₁₃NO₂S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.39547 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -2.02399	SlogP: 1.29322	Reactive groups: 0

Topological Properties
Globularity: 0.122048	Sterimol/B1: 2.51217	Sterimol/B2: 2.55932	Sterimol/B3: 4.92316
Sterimol/B4: 5.60295	Sterimol/L: 12.6162

Surface and Volume Properties
Accessible surface: 403.601	Positive charged surface: 232.205	Negative charged surface: 171.396	Volume: 187
Hydrophobic surface: 297.51	Hydrophilic surface: 106.091

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.