MMsINC Database Search


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MMsINC code: MMs01376135

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)NC(CC)C

InChI:

InChI=1/C16H18N2O3S/c1-3-11(2)17-15(19)10-18-13-8-4-6-12-7-5-9-14(16(12)13)22(18,20)21/h4-9,11H,3,10H2,1-2H3,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4249 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -4.38344	SlogP: 2.2632	Reactive groups: 0

Topological Properties
Globularity: 0.062552	Sterimol/B1: 3.05466	Sterimol/B2: 3.14831	Sterimol/B3: 3.71461
Sterimol/B4: 6.64097	Sterimol/L: 15.4369

Surface and Volume Properties
Accessible surface: 538.59	Positive charged surface: 301.102	Negative charged surface: 226.707	Volume: 288.75
Hydrophobic surface: 396.414	Hydrophilic surface: 142.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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.