MMsINC Database Search


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MMsINC code: MMs02768582

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C16H18N2O3S/c1-12-7-9-14(10-8-12)22(20,21)18-15(16(17)19)11-13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H2,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8312 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.80471	SlogP: 1.36989	Reactive groups: 0

Topological Properties
Globularity: 0.286996	Sterimol/B1: 2.85548	Sterimol/B2: 3.75169	Sterimol/B3: 5.87945
Sterimol/B4: 5.96913	Sterimol/L: 12.9452

Surface and Volume Properties
Accessible surface: 499.919	Positive charged surface: 289.692	Negative charged surface: 210.227	Volume: 294.25
Hydrophobic surface: 336.654	Hydrophilic surface: 163.265

Pharmacophoric Properties
Hydrogen bond donors: 2	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.