MMsINC Database Search


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MMsINC code: MMs02375562

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)CC(=O)c1ccccc1

InChI:

InChI=1/C16H17NO3S/c1-17(2)21(19,20)15-10-8-13(9-11-15)12-16(18)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2992 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.43272	SlogP: 2.36227	Reactive groups: 0

Topological Properties
Globularity: 0.0646432	Sterimol/B1: 2.36462	Sterimol/B2: 3.17733	Sterimol/B3: 4.41005
Sterimol/B4: 4.88038	Sterimol/L: 17.2734

Surface and Volume Properties
Accessible surface: 535.535	Positive charged surface: 329.504	Negative charged surface: 206.032	Volume: 285.375
Hydrophobic surface: 453.232	Hydrophilic surface: 82.303

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: no related molecules available.