MMsINC Database Search


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MMsINC code: MMs01374796

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9602 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.46891	SlogP: 1.84937	Reactive groups: 0

Topological Properties
Globularity: 0.0597247	Sterimol/B1: 2.56534	Sterimol/B2: 3.61707	Sterimol/B3: 3.62802
Sterimol/B4: 5.69731	Sterimol/L: 19.1502

Surface and Volume Properties
Accessible surface: 586.264	Positive charged surface: 329.432	Negative charged surface: 256.832	Volume: 293.375
Hydrophobic surface: 402.454	Hydrophilic surface: 183.81

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

MMs01374797
ENAMINE-ZINC03328167