MMsINC Database Search


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MMsINC code: MMs01231113

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9354 kcal/mol

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

Topological Properties
Globularity: 0.13917	Sterimol/B1: 3.88225	Sterimol/B2: 4.00009	Sterimol/B3: 4.48486
Sterimol/B4: 6.7309	Sterimol/L: 14.6961

Surface and Volume Properties
Accessible surface: 548.701	Positive charged surface: 314.799	Negative charged surface: 233.902	Volume: 290
Hydrophobic surface: 428.683	Hydrophilic surface: 120.018

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.