MMsINC Database Search


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MMsINC code: MMs02711833

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)CCC(=O)N

InChI:

InChI=1/C16H18N2O3S/c17-16(19)11-8-13-6-9-15(10-7-13)22(20,21)18-12-14-4-2-1-3-5-14/h1-7,9-10,18H,8,11-12H2,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0884 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.18627	SlogP: 1.84937	Reactive groups: 0

Topological Properties
Globularity: 0.0526593	Sterimol/B1: 3.12301	Sterimol/B2: 3.47404	Sterimol/B3: 3.99268
Sterimol/B4: 6.09786	Sterimol/L: 18.7786

Surface and Volume Properties
Accessible surface: 578.818	Positive charged surface: 322.319	Negative charged surface: 256.498	Volume: 294.625
Hydrophobic surface: 386.408	Hydrophilic surface: 192.41

Pharmacophoric Properties
Hydrogen bond donors: 2	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.