MMsINC Database Search


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MMsINC code: MMs01294805

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C16H18N2O3S/c1-12-4-10-16(11-5-12)22(20,21)18(3)15-8-6-14(7-9-15)17-13(2)19/h4-11H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3879 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.80567	SlogP: 2.77852	Reactive groups: 0

Topological Properties
Globularity: 0.0836563	Sterimol/B1: 2.36837	Sterimol/B2: 3.45338	Sterimol/B3: 4.48114
Sterimol/B4: 8.03986	Sterimol/L: 16.2009

Surface and Volume Properties
Accessible surface: 553.761	Positive charged surface: 330.217	Negative charged surface: 223.544	Volume: 295.125
Hydrophobic surface: 452.856	Hydrophilic surface: 100.905

Pharmacophoric Properties
Hydrogen bond donors: 1	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.