MMsINC Database Search


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MMsINC code: MMs02687864

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc(C)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9401 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.52882	SlogP: 3.13862	Reactive groups: 0

Topological Properties
Globularity: 0.0818372	Sterimol/B1: 2.29989	Sterimol/B2: 2.4981	Sterimol/B3: 5.49484
Sterimol/B4: 6.20364	Sterimol/L: 16.0497

Surface and Volume Properties
Accessible surface: 546.564	Positive charged surface: 322.296	Negative charged surface: 224.268	Volume: 288.75
Hydrophobic surface: 450.615	Hydrophilic surface: 95.949

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.