MMsINC Database Search


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MMsINC code: MMs02338504

Type: Neutral
Formula: C₁₁H₁₇NO₂S

SMILES:

S(=O)(=O)(Cc1ccccc1)CCN(C)C

InChI:

InChI=1/C11H17NO2S/c1-12(2)8-9-15(13,14)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4601 kcal/mol

Physical Properties
Molecular Weight: 227.328 g/mol	logS: -1.3675	SlogP: 1.4294	Reactive groups: 0

Topological Properties
Globularity: 0.0562446	Sterimol/B1: 2.67297	Sterimol/B2: 2.69227	Sterimol/B3: 3.87866
Sterimol/B4: 4.4764	Sterimol/L: 15.1965

Surface and Volume Properties
Accessible surface: 454.681	Positive charged surface: 317.689	Negative charged surface: 136.991	Volume: 223.125
Hydrophobic surface: 400.196	Hydrophilic surface: 54.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02338505
NCID-ZINC01711474