MMsINC Database Search


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MMsINC code: MMs02349316

Type: Neutral
Formula: C₉H₁₁NO₂S

SMILES:

S1(=O)(=O)CC(Nc2c1cccc2)C

InChI:

InChI=1/C9H11NO2S/c1-7-6-13(11,12)9-5-3-2-4-8(9)10-7/h2-5,7,10H,6H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.06 kcal/mol

Physical Properties
Molecular Weight: 197.258 g/mol	logS: -1.79808	SlogP: 1.2743	Reactive groups: 0

Topological Properties
Globularity: 0.0673247	Sterimol/B1: 3.03368	Sterimol/B2: 3.19739	Sterimol/B3: 3.24023
Sterimol/B4: 5.61156	Sterimol/L: 11.2951

Surface and Volume Properties
Accessible surface: 362.762	Positive charged surface: 201.147	Negative charged surface: 161.615	Volume: 175.625
Hydrophobic surface: 260.787	Hydrophilic surface: 101.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.