MMsINC Database Search


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MMsINC code: MMs02376821

Type: Neutral
Formula: C₉H₁₃NO₂S

SMILES:

S(=O)(=O)(N(C)C)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5618 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -1.45891	SlogP: 1.24532	Reactive groups: 0

Topological Properties
Globularity: 0.161111	Sterimol/B1: 2.42373	Sterimol/B2: 3.34044	Sterimol/B3: 3.79465
Sterimol/B4: 5.91208	Sterimol/L: 10.8706

Surface and Volume Properties
Accessible surface: 371.638	Positive charged surface: 236.113	Negative charged surface: 135.524	Volume: 185.375
Hydrophobic surface: 318.033	Hydrophilic surface: 53.605

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.