MMsINC Database Search


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MMsINC code: MMs01231114

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC)cc1

InChI:

InChI=1/C16H19NO3S/c1-3-20-15-9-11-16(12-10-15)21(18,19)17-13(2)14-7-5-4-6-8-14/h4-13,17H,3H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9245 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.69556	SlogP: 3.2203	Reactive groups: 0

Topological Properties
Globularity: 0.0672612	Sterimol/B1: 2.69355	Sterimol/B2: 2.71092	Sterimol/B3: 5.05448
Sterimol/B4: 6.54802	Sterimol/L: 17.3024

Surface and Volume Properties
Accessible surface: 549.522	Positive charged surface: 308.36	Negative charged surface: 241.161	Volume: 290.25
Hydrophobic surface: 427.64	Hydrophilic surface: 121.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.