MMsINC Database Search


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MMsINC code: MMs02768581

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2238 kcal/mol

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

Topological Properties
Globularity: 0.109791	Sterimol/B1: 3.35981	Sterimol/B2: 4.11452	Sterimol/B3: 4.62972
Sterimol/B4: 4.97825	Sterimol/L: 15.5106

Surface and Volume Properties
Accessible surface: 535.216	Positive charged surface: 301.385	Negative charged surface: 233.832	Volume: 294
Hydrophobic surface: 394.26	Hydrophilic surface: 140.956

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.