MMsINC Database Search


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MMsINC code: MMs02376822

Type: Neutral
Formula: C₉H₁₃NO₂S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C

InChI:

InChI=1/C9H13NO2S/c1-8-5-4-6-9(7-8)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)=19.9645 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -1.77236	SlogP: 1.24532	Reactive groups: 0

Topological Properties
Globularity: 0.115607	Sterimol/B1: 2.42624	Sterimol/B2: 2.9706	Sterimol/B3: 4.06447
Sterimol/B4: 5.90488	Sterimol/L: 11.2251

Surface and Volume Properties
Accessible surface: 394.215	Positive charged surface: 252.938	Negative charged surface: 141.277	Volume: 189.625
Hydrophobic surface: 335.529	Hydrophilic surface: 58.686

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.